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

C26H19N3O4S — CID 1043199

IUPAC5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
SMILESCc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(C)c1C(=O)Nc1ccccc1
InChIInChI=1S/C26H19N3O4S/c1-15-20(13-27)25(28-16(2)23(15)24(31)29-18-9-4-3-5-10-18)34-14-21(30)19-12-17-8-6-7-11-22(17)33-26(19)32/h3-12H,14H2,1-2H3,(H,29,31)
InChIKeySRCBJXRXPFYTJR-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.90
Rot. Bonds6

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

5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide (PubChem CID 1043199) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is 5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
PubChem CID1043199
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC Name5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
SMILESCc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(C)c1C(=O)Nc1ccccc1
InChIInChI=1S/C26H19N3O4S/c1-15-20(13-27)25(28-16(2)23(15)24(31)29-18-9-4-3-5-10-18)34-14-21(30)19-12-17-8-6-7-11-22(17)33-26(19)32/h3-12H,14H2,1-2H3,(H,29,31)
InChIKeySRCBJXRXPFYTJR-UHFFFAOYSA-N
XLogP4.90
TPSA113.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.90
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-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The IUPAC name of 5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide (CID 1043199) is 5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The canonical SMILES for 5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide is Cc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(C)c1C(=O)Nc1ccccc1.
What is the InChIKey of 5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The InChIKey is SRCBJXRXPFYTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S/c1-15-20(13-27)25(28-16(2)23(15)24(31)29-18-9-4-3-5-10-18)34-14-21(30)19-12-17-8-6-7-11-22(17)33-26(19)32/h3-12H,14H2,1-2H3,(H,29,31).
What are the key properties of 5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2,4-dimethyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 1043199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).