6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide

C27H23N5O2S — CID 2835622

IUPAC6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)C(C#N)=C(SCC(=O)Nc2ccccc2)N1
InChIInChI=1S/C27H23N5O2S/c1-18-24(26(34)32-21-10-6-3-7-11-21)25(19-12-14-29-15-13-19)22(16-28)27(30-18)35-17-23(33)31-20-8-4-2-5-9-20/h2-15,25,30H,17H2,1H3,(H,31,33)(H,32,34)
InChIKeyXWGWZIWSLPJTKT-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.79
Rot. Bonds7

About 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide

6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 2835622) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
PubChem CID2835622
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC Name6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)C(C#N)=C(SCC(=O)Nc2ccccc2)N1
InChIInChI=1S/C27H23N5O2S/c1-18-24(26(34)32-21-10-6-3-7-11-21)25(19-12-14-29-15-13-19)22(16-28)27(30-18)35-17-23(33)31-20-8-4-2-5-9-20/h2-15,25,30H,17H2,1H3,(H,31,33)(H,32,34)
InChIKeyXWGWZIWSLPJTKT-UHFFFAOYSA-N
XLogP4.79
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide (CID 2835622) is 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)C(C#N)=C(SCC(=O)Nc2ccccc2)N1.
What is the InChIKey of 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is XWGWZIWSLPJTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-18-24(26(34)32-21-10-6-3-7-11-21)25(19-12-14-29-15-13-19)22(16-28)27(30-18)35-17-23(33)31-20-8-4-2-5-9-20/h2-15,25,30H,17H2,1H3,(H,31,33)(H,32,34).
What are the key properties of 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide?
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 481.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 2835622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).