(4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide

C19H16ClN3O2S — CID 7853618

IUPAC(4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide
SMILESCSC1=C(C#N)[C@@H](c2ccco2)C(C(=O)Nc2ccc(Cl)cc2)C(C)=N1
InChIInChI=1S/C19H16ClN3O2S/c1-11-16(18(24)23-13-7-5-12(20)6-8-13)17(15-4-3-9-25-15)14(10-21)19(22-11)26-2/h3-9,16-17H,1-2H3,(H,23,24)/t16?,17-/m0/s1
InChIKeyUCNSBJYWIOEOKJ-DJNXLDHESA-N
MW385.88 g/mol
LogP4.84
Rot. Bonds4

About (4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide

(4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide (PubChem CID 7853618) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is (4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide
PubChem CID7853618
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name(4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide
SMILESCSC1=C(C#N)[C@@H](c2ccco2)C(C(=O)Nc2ccc(Cl)cc2)C(C)=N1
InChIInChI=1S/C19H16ClN3O2S/c1-11-16(18(24)23-13-7-5-12(20)6-8-13)17(15-4-3-9-25-15)14(10-21)19(22-11)26-2/h3-9,16-17H,1-2H3,(H,23,24)/t16?,17-/m0/s1
InChIKeyUCNSBJYWIOEOKJ-DJNXLDHESA-N
XLogP4.84
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-3-acetyl-4-(4-chlorophenyl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-5-carbonitrile
CID 6935134
(4R)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-3,4-dihydropyridine-3-carboxamide
CID 6985245
(4R)-6-[(4-chlorophenyl)methylsulfanyl]-5-cyano-2-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carboxamide
CID 6998231
(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-methylsulfanyl-4-phenyl-3,4-dihydropyridine-3-carboxamide
CID 7220711
(4R)-4-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-N-phenyl-3,4-dihydropyridine-3-carboxamide
CID 7154893
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
methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 3142415
ethyl 2-[[(4R)-5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1134839
2-[[(4S)-5-cyano-2-methyl-3-(phenylcarbamoyl)-4-thiophen-2-yl-3,4-dihydropyridin-6-yl]sulfanyl]acetic acid
CID 7109388
prop-2-enyl 6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3267504
butyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 3142413
N-(4-chlorophenyl)-3-cyano-6-methyl-2-methylsulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide
CID 91238189

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide (CID 7853618) is (4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide is CSC1=C(C#N)[C@@H](c2ccco2)C(C(=O)Nc2ccc(Cl)cc2)C(C)=N1.
What is the InChIKey of (4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide?
The InChIKey is UCNSBJYWIOEOKJ-DJNXLDHESA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-11-16(18(24)23-13-7-5-12(20)6-8-13)17(15-4-3-9-25-15)14(10-21)19(22-11)26-2/h3-9,16-17H,1-2H3,(H,23,24)/t16?,17-/m0/s1.
What are the key properties of (4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide?
(4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide has a molecular weight of 385.88 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-6-methylsulfanyl-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 7853618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).