6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide

C27H26N4O3S2 — CID 3827362

IUPAC6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide
SMILESCc1ccccc1NC(=O)C1C(c2cccs2)C(C#N)=C(SCC(=O)Nc2ccccc2)NC1(C)O
InChIInChI=1S/C27H26N4O3S2/c1-17-9-6-7-12-20(17)30-25(33)24-23(21-13-8-14-35-21)19(15-28)26(31-27(24,2)34)36-16-22(32)29-18-10-4-3-5-11-18/h3-14,23-24,31,34H,16H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyOJRANMWRKUXMSI-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.81
Rot. Bonds7

About 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide

6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide (PubChem CID 3827362) has the molecular formula C27H26N4O3S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide
PubChem CID3827362
Molecular FormulaC27H26N4O3S2
Molecular Weight518.66 g/mol
Exact Mass518.14
IUPAC Name6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide
SMILESCc1ccccc1NC(=O)C1C(c2cccs2)C(C#N)=C(SCC(=O)Nc2ccccc2)NC1(C)O
InChIInChI=1S/C27H26N4O3S2/c1-17-9-6-7-12-20(17)30-25(33)24-23(21-13-8-14-35-21)19(15-28)26(31-27(24,2)34)36-16-22(32)29-18-10-4-3-5-11-18/h3-14,23-24,31,34H,16H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyOJRANMWRKUXMSI-UHFFFAOYSA-N
XLogP4.81
TPSA114.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide?
The IUPAC name of 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide (CID 3827362) is 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide.
What is the SMILES notation for 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide?
The canonical SMILES for 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide is Cc1ccccc1NC(=O)C1C(c2cccs2)C(C#N)=C(SCC(=O)Nc2ccccc2)NC1(C)O.
What is the InChIKey of 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide?
The InChIKey is OJRANMWRKUXMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3S2/c1-17-9-6-7-12-20(17)30-25(33)24-23(21-13-8-14-35-21)19(15-28)26(31-27(24,2)34)36-16-22(32)29-18-10-4-3-5-11-18/h3-14,23-24,31,34H,16H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide?
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 4.81, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-hydroxy-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxamide is sourced from PubChem (CID 3827362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).