(4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide

C32H26ClN3O2S — CID 6561163

IUPAC(4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(SCc2cccc3ccccc23)=C(C#N)[C@H]1c1ccccc1Cl
InChIInChI=1S/C32H26ClN3O2S/c1-20-29(31(37)36-27-16-7-8-17-28(27)38-2)30(24-14-5-6-15-26(24)33)25(18-34)32(35-20)39-19-22-12-9-11-21-10-3-4-13-23(21)22/h3-17,30,35H,19H2,1-2H3,(H,36,37)/t30-/m1/s1
InChIKeyBHNOXECKQZYLGR-SSEXGKCCSA-N
MW552.10 g/mol
LogP7.77
Rot. Bonds7

About (4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide

(4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 6561163) has the molecular formula C32H26ClN3O2S and a molecular weight of 552.10 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide
PubChem CID6561163
Molecular FormulaC32H26ClN3O2S
Molecular Weight552.10 g/mol
Exact Mass551.14
IUPAC Name(4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(SCc2cccc3ccccc23)=C(C#N)[C@H]1c1ccccc1Cl
InChIInChI=1S/C32H26ClN3O2S/c1-20-29(31(37)36-27-16-7-8-17-28(27)38-2)30(24-14-5-6-15-26(24)33)25(18-34)32(35-20)39-19-22-12-9-11-21-10-3-4-13-23(21)22/h3-17,30,35H,19H2,1-2H3,(H,36,37)/t30-/m1/s1
InChIKeyBHNOXECKQZYLGR-SSEXGKCCSA-N
XLogP7.77
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.10
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51417983
(4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 51500462
(4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349543
6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 23917701
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349721
(4R)-5-acetyl-4-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51459628
4-(2-chlorophenyl)-5-cyano-2-methyl-N-(2-methylphenyl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 2841326
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 23794758
6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 5132450
6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 3325724
4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 45129218
methyl (3S,4R)-4-(2-chlorophenyl)-5-cyano-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1121501

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide (CID 6561163) is (4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC(SCc2cccc3ccccc23)=C(C#N)[C@H]1c1ccccc1Cl.
What is the InChIKey of (4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide?
The InChIKey is BHNOXECKQZYLGR-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H26ClN3O2S/c1-20-29(31(37)36-27-16-7-8-17-28(27)38-2)30(24-14-5-6-15-26(24)33)25(18-34)32(35-20)39-19-22-12-9-11-21-10-3-4-13-23(21)22/h3-17,30,35H,19H2,1-2H3,(H,36,37)/t30-/m1/s1.
What are the key properties of (4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide?
(4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 552.10 g/mol, XLogP of 7.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 6561163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).