5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide

C31H21N3O4S — CID 3113890

IUPAC5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide
SMILESCc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1
InChIInChI=1S/C31H21N3O4S/c1-19-27(29(36)34-22-13-6-3-7-14-22)28(20-10-4-2-5-11-20)24(17-32)30(33-19)39-18-25(35)23-16-21-12-8-9-15-26(21)38-31(23)37/h2-16H,18H2,1H3,(H,34,36)
InChIKeyIBHPECLFOCVGAS-UHFFFAOYSA-N
MW531.59 g/mol
LogP6.26
Rot. Bonds7

About 5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide

5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide (PubChem CID 3113890) has the molecular formula C31H21N3O4S and a molecular weight of 531.59 g/mol. Its IUPAC name is 5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide
PubChem CID3113890
Molecular FormulaC31H21N3O4S
Molecular Weight531.59 g/mol
Exact Mass531.13
IUPAC Name5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide
SMILESCc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1
InChIInChI=1S/C31H21N3O4S/c1-19-27(29(36)34-22-13-6-3-7-14-22)28(20-10-4-2-5-11-20)24(17-32)30(33-19)39-18-25(35)23-16-21-12-8-9-15-26(21)38-31(23)37/h2-16H,18H2,1H3,(H,34,36)
InChIKeyIBHPECLFOCVGAS-UHFFFAOYSA-N
XLogP6.26
TPSA113.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide?
The IUPAC name of 5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide (CID 3113890) is 5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide?
The canonical SMILES for 5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide is Cc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1.
What is the InChIKey of 5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide?
The InChIKey is IBHPECLFOCVGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N3O4S/c1-19-27(29(36)34-22-13-6-3-7-14-22)28(20-10-4-2-5-11-20)24(17-32)30(33-19)39-18-25(35)23-16-21-12-8-9-15-26(21)38-31(23)37/h2-16H,18H2,1H3,(H,34,36).
What are the key properties of 5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide?
5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N,4-diphenylpyridine-3-carboxamide is sourced from PubChem (CID 3113890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).