(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide

C21H19N3O2S — CID 7431675

IUPAC(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1C(C)=NC(S)=C(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C21H19N3O2S/c1-13-18(20(25)24-16-10-6-7-11-17(16)26-2)19(14-8-4-3-5-9-14)15(12-22)21(27)23-13/h3-11,18-19,27H,1-2H3,(H,24,25)/t18?,19-/m1/s1
InChIKeyCWWBQYAECBUXHU-MUMRKEEXSA-N
MW377.47 g/mol
LogP4.17
Rot. Bonds4

About (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide

(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide (PubChem CID 7431675) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide
PubChem CID7431675
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1C(C)=NC(S)=C(C#N)[C@H]1c1ccccc1
InChIInChI=1S/C21H19N3O2S/c1-13-18(20(25)24-16-10-6-7-11-17(16)26-2)19(14-8-4-3-5-9-14)15(12-22)21(27)23-13/h3-11,18-19,27H,1-2H3,(H,24,25)/t18?,19-/m1/s1
InChIKeyCWWBQYAECBUXHU-MUMRKEEXSA-N
XLogP4.17
TPSA74.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-methylsulfanyl-4-phenyl-3,4-dihydropyridine-3-carboxamide
CID 7220711
(4R)-5-(iminomethylidene)-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide
CID 135848987
(4S)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 1360587
(4R)-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-3,4-dihydropyridine-3-carboxamide
CID 6959752
(4S)-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7447331
(4S)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7894791
(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1134373
(4R)-N-(2-methoxyphenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6990215
5-cyano-6-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-4-(thiolan-3-yl)-1,4-dihydropyridine-3-carboxamide
CID 143690336
(4R)-6-[(2-chlorophenyl)methylsulfanyl]-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 51500462
2-cyano-N-(2-methoxyphenyl)-2-methylpropanamide
CID 60778681
N-(2-methoxyphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186272

Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide (CID 7431675) is (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)C1C(C)=NC(S)=C(C#N)[C@H]1c1ccccc1.
What is the InChIKey of (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide?
The InChIKey is CWWBQYAECBUXHU-MUMRKEEXSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-13-18(20(25)24-16-10-6-7-11-17(16)26-2)19(14-8-4-3-5-9-14)15(12-22)21(27)23-13/h3-11,18-19,27H,1-2H3,(H,24,25)/t18?,19-/m1/s1.
What are the key properties of (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide?
(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-phenyl-6-sulfanyl-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 7431675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).