5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide

C23H22N4O4S — CID 2542787

IUPAC5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide
SMILESCNC(=O)c1c(C)nc(SCC(=O)NCc2ccc(OC)cc2)c(C#N)c1-c1ccco1
InChIInChI=1S/C23H22N4O4S/c1-14-20(22(29)25-2)21(18-5-4-10-31-18)17(11-24)23(27-14)32-13-19(28)26-12-15-6-8-16(30-3)9-7-15/h4-10H,12-13H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyYJFUEWULEOCESC-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.30
Rot. Bonds8

About 5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide

5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide (PubChem CID 2542787) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide
PubChem CID2542787
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide
SMILESCNC(=O)c1c(C)nc(SCC(=O)NCc2ccc(OC)cc2)c(C#N)c1-c1ccco1
InChIInChI=1S/C23H22N4O4S/c1-14-20(22(29)25-2)21(18-5-4-10-31-18)17(11-24)23(27-14)32-13-19(28)26-12-15-6-8-16(30-3)9-7-15/h4-10H,12-13H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyYJFUEWULEOCESC-UHFFFAOYSA-N
XLogP3.30
TPSA117.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide?
The IUPAC name of 5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide (CID 2542787) is 5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide?
The canonical SMILES for 5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide is CNC(=O)c1c(C)nc(SCC(=O)NCc2ccc(OC)cc2)c(C#N)c1-c1ccco1.
What is the InChIKey of 5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide?
The InChIKey is YJFUEWULEOCESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-14-20(22(29)25-2)21(18-5-4-10-31-18)17(11-24)23(27-14)32-13-19(28)26-12-15-6-8-16(30-3)9-7-15/h4-10H,12-13H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide?
5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-(furan-2-yl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N,2-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 2542787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).