(4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide

C28H24ClN3O2S — CID 51500462

IUPAC(4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(SCc2ccccc2Cl)=C(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C28H24ClN3O2S/c1-18-25(27(33)32-23-14-8-9-15-24(23)34-2)26(19-10-4-3-5-11-19)21(16-30)28(31-18)35-17-20-12-6-7-13-22(20)29/h3-15,26,31H,17H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyOHPISMRHXVTJDY-SANMLTNESA-N
MW502.04 g/mol
LogP6.62
Rot. Bonds7

About (4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide

(4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 51500462) has the molecular formula C28H24ClN3O2S and a molecular weight of 502.04 g/mol. Its IUPAC name is (4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID51500462
Molecular FormulaC28H24ClN3O2S
Molecular Weight502.04 g/mol
Exact Mass501.13
IUPAC Name(4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(SCc2ccccc2Cl)=C(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C28H24ClN3O2S/c1-18-25(27(33)32-23-14-8-9-15-24(23)34-2)26(19-10-4-3-5-11-19)21(16-30)28(31-18)35-17-20-12-6-7-13-22(20)29/h3-15,26,31H,17H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyOHPISMRHXVTJDY-SANMLTNESA-N
XLogP6.62
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 56.62
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
(4S)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide
CID 6561163
(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1134373
(4R)-N-(2-chlorophenyl)-5-cyano-6-(cyanomethylsulfanyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 51468349
(4S)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 1360587
(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)-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
(4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51398629
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
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
5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 4094278

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide (CID 51500462) is (4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC(SCc2ccccc2Cl)=C(C#N)[C@@H]1c1ccccc1.
What is the InChIKey of (4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is OHPISMRHXVTJDY-SANMLTNESA-N. The full InChI is InChI=1S/C28H24ClN3O2S/c1-18-25(27(33)32-23-14-8-9-15-24(23)34-2)26(19-10-4-3-5-11-19)21(16-30)28(31-18)35-17-20-12-6-7-13-22(20)29/h3-15,26,31H,17H2,1-2H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide?
(4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 502.04 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 51500462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).