5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

C28H26N4O3S — CID 23804722

IUPAC5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2c(C)cccc2C)N1
InChIInChI=1S/C28H26N4O3S/c1-17-9-7-10-18(2)26(17)32-23(33)16-36-28-21(15-29)25(22-13-8-14-35-22)24(19(3)30-28)27(34)31-20-11-5-4-6-12-20/h4-14,25,30H,16H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyPHHZQRVVNYAWDP-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.60
Rot. Bonds7

About 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 23804722) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID23804722
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2c(C)cccc2C)N1
InChIInChI=1S/C28H26N4O3S/c1-17-9-7-10-18(2)26(17)32-23(33)16-36-28-21(15-29)25(22-13-8-14-35-22)24(19(3)30-28)27(34)31-20-11-5-4-6-12-20/h4-14,25,30H,16H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyPHHZQRVVNYAWDP-UHFFFAOYSA-N
XLogP5.60
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide with MolForge

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Related Compounds

6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 18590517
(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1314969
6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 4601220
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521
prop-2-enyl 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 23973735
5-cyano-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 15327260
(4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 51451773
(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide
CID 98367866
(4S)-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1076773
5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 23876772
5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 23741273
(4R)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51500431

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 23804722) is 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2c(C)cccc2C)N1.
What is the InChIKey of 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is PHHZQRVVNYAWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-17-9-7-10-18(2)26(17)32-23(33)16-36-28-21(15-29)25(22-13-8-14-35-22)24(19(3)30-28)27(34)31-20-11-5-4-6-12-20/h4-14,25,30H,16H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 5.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 23804722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).