2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H19N3O4S — CID 2146775

IUPAC2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1O
InChIInChI=1S/C20H19N3O4S/c1-27-15-7-6-11(9-14(15)24)8-12(10-21)19(26)23-20-17(18(22)25)13-4-2-3-5-16(13)28-20/h6-9,24H,2-5H2,1H3,(H2,22,25)(H,23,26)/b12-8-
InChIKeySZTMPYCLETYYKL-WQLSENKSSA-N
MW397.46 g/mol
LogP2.99
Rot. Bonds5

About 2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2146775) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2146775
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1O
InChIInChI=1S/C20H19N3O4S/c1-27-15-7-6-11(9-14(15)24)8-12(10-21)19(26)23-20-17(18(22)25)13-4-2-3-5-16(13)28-20/h6-9,24H,2-5H2,1H3,(H2,22,25)(H,23,26)/b12-8-
InChIKeySZTMPYCLETYYKL-WQLSENKSSA-N
XLogP2.99
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790155
2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5142607
ethyl 2-[[(Z)-3-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382278
2-[[(E)-2-cyano-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2034470
ethyl 2-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440
ethyl 2-[[(E)-3-(3-bromo-4-methylphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382116
ethyl 2-[[3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4242173
methyl 2-[(2-cyano-3-pyridin-4-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53457567
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enamide
CID 21382644
ethyl 2-[[(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382097
ethyl 2-[[(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382099
ethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1182548

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2146775) is 2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(/C=C(/C#N)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SZTMPYCLETYYKL-WQLSENKSSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-27-15-7-6-11(9-14(15)24)8-12(10-21)19(26)23-20-17(18(22)25)13-4-2-3-5-16(13)28-20/h6-9,24H,2-5H2,1H3,(H2,22,25)(H,23,26)/b12-8-.
What are the key properties of 2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2146775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).