2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid

C21H19N3O4S — CID 53270797

IUPAC2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)C2=C(C(=O)O)CCCC2)c1C#N
InChIInChI=1S/C21H19N3O4S/c1-12-16(11-22)20(24-18(25)14-9-5-6-10-15(14)21(27)28)29-17(12)19(26)23-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-10H2,1H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyRKJMPVIRZOHEKF-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.07
Rot. Bonds5

About 2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid

2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 53270797) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID53270797
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid
SMILESCc1c(C(=O)Nc2ccccc2)sc(NC(=O)C2=C(C(=O)O)CCCC2)c1C#N
InChIInChI=1S/C21H19N3O4S/c1-12-16(11-22)20(24-18(25)14-9-5-6-10-15(14)21(27)28)29-17(12)19(26)23-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-10H2,1H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyRKJMPVIRZOHEKF-UHFFFAOYSA-N
XLogP4.07
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid with MolForge

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Related Compounds

5-[[(2E)-2-amino-2-hydroxyiminoacetyl]amino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 53275050
2-(phenylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812906
5-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 22780535
4-cyano-5-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-3-methyl-N-phenylthiophene-2-carboxamide
CID 18911873
2-chloro-N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]benzamide
CID 1131109
5-[2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanoylamino]-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
CID 18909464
5-acetyl-2-anilino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methylthiophene-3-carboxamide
CID 71762646
2-[(3-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270346
4-cyano-3-methyl-5-[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]-N-phenylthiophene-2-carboxamide
CID 18910784
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
N-[3-cyano-4-methyl-5-(piperidine-1-carbonyl)thiophen-2-yl]-3-methoxybenzamide
CID 1131058
4-cyano-3-methyl-N-(2-methylphenyl)-5-[(2-phenoxyacetyl)amino]thiophene-2-carboxamide
CID 1107403

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid (CID 53270797) is 2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)C2=C(C(=O)O)CCCC2)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is RKJMPVIRZOHEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12-16(11-22)20(24-18(25)14-9-5-6-10-15(14)21(27)28)29-17(12)19(26)23-13-7-3-2-4-8-13/h2-4,7-8H,5-6,9-10H2,1H3,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid?
2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 409.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 53270797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).