5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

C22H21N3O2S — CID 2833752

IUPAC5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCCSC1=C(C#N)C(c2ccc(O)cc2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C22H21N3O2S/c1-3-28-22-18(13-23)20(15-9-11-17(26)12-10-15)19(14(2)24-22)21(27)25-16-7-5-4-6-8-16/h4-12,20,24,26H,3H2,1-2H3,(H,25,27)
InChIKeyVXHPHFRYLYKAEY-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.48
Rot. Bonds5

About 5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide

5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 2833752) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
PubChem CID2833752
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
SMILESCCSC1=C(C#N)C(c2ccc(O)cc2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C22H21N3O2S/c1-3-28-22-18(13-23)20(15-9-11-17(26)12-10-15)19(14(2)24-22)21(27)25-16-7-5-4-6-8-16/h4-12,20,24,26H,3H2,1-2H3,(H,25,27)
InChIKeyVXHPHFRYLYKAEY-UHFFFAOYSA-N
XLogP4.48
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-5-cyano-2-methyl-6-methylsulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 51380859
(4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 34317961
(4R)-5-cyano-2-methyl-N,4-diphenyl-6-(pyridin-4-ylmethylsulfanyl)-1,4-dihydropyridine-3-carboxamide
CID 1005366
(4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121527
(4R)-5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121512
(4S)-5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121515
(4R)-5-cyano-2-methyl-6-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 98368301
6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 5112768
ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121543
(4S)-5-cyano-6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 28559711
(4R)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 1282887
benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121539

Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide (CID 2833752) is 5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is CCSC1=C(C#N)C(c2ccc(O)cc2)C(C(=O)Nc2ccccc2)=C(C)N1.
What is the InChIKey of 5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is VXHPHFRYLYKAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-28-22-18(13-23)20(15-9-11-17(26)12-10-15)19(14(2)24-22)21(27)25-16-7-5-4-6-8-16/h4-12,20,24,26H,3H2,1-2H3,(H,25,27).
What are the key properties of 5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide?
5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 2833752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).