(E)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
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![(E)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/5a4780e75cc84b2390b08140d422c2b3.png "(E)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid")
(E)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
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CAS No:
299953-51-8
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Formula:
C13H12N2O3S
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Chemical Name:
(E)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid
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Synonyms:
299953-51-8;3-(3-Cyano-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl)-acrylic acid;4-((3-Cyano-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)-4-oxobut-2-enoic acid;ZINC82880;STK397392;AKOS000520549;(E)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid;SR-01000392021;SR-01000392021-1;(2E)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid;4-((3-CYANO-4,5,6,7-TETRAHYDRO-1-BENZOTHIEN-2-YL)AMINO)-4-OXO-2-BUTENOIC ACID
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CAS No:
(E)-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoic acid Basic Attributes
276.31 g/mol
276.05686342 g/mol
Safety Information
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Computed Properties
Molecular Weight:276.31
XLogP3:2.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:3
Exact Mass:276.05686342
Monoisotopic Mass:276.05686342
Topological Polar Surface Area:118
Heavy Atom Count:19
Complexity:454
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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