3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide

C33H27N3O2S2 — CID 134716086

IUPAC3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)C(C#N)C(SCC(=O)c2ccc(-c3ccccc3)cc2)=N1
InChIInChI=1S/C33H27N3O2S2/c1-21-9-6-7-12-27(21)36-32(38)30-22(2)35-33(26(19-34)31(30)29-13-8-18-39-29)40-20-28(37)25-16-14-24(15-17-25)23-10-4-3-5-11-23/h3-18,26,31H,20H2,1-2H3,(H,36,38)
InChIKeyLCSBQYNLPKLEFL-UHFFFAOYSA-N
MW561.73 g/mol
LogP7.89
Rot. Bonds7

About 3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide

3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide (PubChem CID 134716086) has the molecular formula C33H27N3O2S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
PubChem CID134716086
Molecular FormulaC33H27N3O2S2
Molecular Weight561.73 g/mol
Exact Mass561.15
IUPAC Name3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)C(C#N)C(SCC(=O)c2ccc(-c3ccccc3)cc2)=N1
InChIInChI=1S/C33H27N3O2S2/c1-21-9-6-7-12-27(21)36-32(38)30-22(2)35-33(26(19-34)31(30)29-13-8-18-39-29)40-20-28(37)25-16-14-24(15-17-25)23-10-4-3-5-11-23/h3-18,26,31H,20H2,1-2H3,(H,36,38)
InChIKeyLCSBQYNLPKLEFL-UHFFFAOYSA-N
XLogP7.89
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide (CID 134716086) is 3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)C(C#N)C(SCC(=O)c2ccc(-c3ccccc3)cc2)=N1.
What is the InChIKey of 3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide?
The InChIKey is LCSBQYNLPKLEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O2S2/c1-21-9-6-7-12-27(21)36-32(38)30-22(2)35-33(26(19-34)31(30)29-13-8-18-39-29)40-20-28(37)25-16-14-24(15-17-25)23-10-4-3-5-11-23/h3-18,26,31H,20H2,1-2H3,(H,36,38).
What are the key properties of 3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide?
3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 561.73 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-methyl-N-(2-methylphenyl)-2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 134716086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).