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

C21H22N4O2S — CID 5142607

IUPAC2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(C)c1ccc(C=C(C#N)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C21H22N4O2S/c1-25(2)15-9-7-13(8-10-15)11-14(12-22)20(27)24-21-18(19(23)26)16-5-3-4-6-17(16)28-21/h7-11H,3-6H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyZRBQTWCLYKHVFR-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.34
Rot. Bonds5

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

2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5142607) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5142607
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(C)c1ccc(C=C(C#N)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C21H22N4O2S/c1-25(2)15-9-7-13(8-10-15)11-14(12-22)20(27)24-21-18(19(23)26)16-5-3-4-6-17(16)28-21/h7-11H,3-6H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyZRBQTWCLYKHVFR-UHFFFAOYSA-N
XLogP3.34
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146775
ethyl 2-[[(Z)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2130439
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
2-[[2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790155
ethyl 2-[[(E)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6213884
methyl 2-[(2-cyano-3-pyridin-4-ylprop-2-enoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 53457567
ethyl 2-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1154440
(6S)-2-[[(E)-2-cyano-3-phenylprop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5449807
ethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1182548
ethyl 2-[[(E)-3-(3-bromo-4-methylphenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382116
2-[[2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4704650
methyl 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18864134

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5142607) is 2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN(C)c1ccc(C=C(C#N)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1.
What is the InChIKey of 2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZRBQTWCLYKHVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-25(2)15-9-7-13(8-10-15)11-14(12-22)20(27)24-21-18(19(23)26)16-5-3-4-6-17(16)28-21/h7-11H,3-6H2,1-2H3,(H2,23,26)(H,24,27).
What are the key properties of 2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5142607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).