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

C24H24N4O3S — CID 6983754

IUPAC(4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide
SMILESCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=C(SCC(N)=O)C2C#N)cc1
InChIInChI=1S/C24H24N4O3S/c1-3-31-18-11-9-16(10-12-18)22-19(13-25)24(32-14-20(26)29)27-15(2)21(22)23(30)28-17-7-5-4-6-8-17/h4-12,19,22H,3,14H2,1-2H3,(H2,26,29)(H,28,30)/t19?,22-/m0/s1
InChIKeyGDPSPXCGVIJSAT-BPARTEKVSA-N
MW448.55 g/mol
LogP3.85
Rot. Bonds7

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

(4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide (PubChem CID 6983754) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide
PubChem CID6983754
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide
SMILESCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=C(SCC(N)=O)C2C#N)cc1
InChIInChI=1S/C24H24N4O3S/c1-3-31-18-11-9-16(10-12-18)22-19(13-25)24(32-14-20(26)29)27-15(2)21(22)23(30)28-17-7-5-4-6-8-17/h4-12,19,22H,3,14H2,1-2H3,(H2,26,29)(H,28,30)/t19?,22-/m0/s1
InChIKeyGDPSPXCGVIJSAT-BPARTEKVSA-N
XLogP3.85
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(4S)-3-cyano-6-methyl-N,4-diphenyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7070894
3-cyano-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
CID 91089636
3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide
CID 91182231
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide
CID 91000240
3-cyano-2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide
CID 91117925
3-cyano-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
CID 74723515
N-(4-chlorophenyl)-3-cyano-6-methyl-2-methylsulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide
CID 91238189
(4S)-3-cyano-4-(furan-2-yl)-2-hexylsulfanyl-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide
CID 7336575
2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 7458707
(4R)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-N-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7429675
(4S)-4-(4-ethoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarbonitrile
CID 7392623
(4S)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2066255

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of (4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide (CID 6983754) is (4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for (4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for (4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide is CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=C(SCC(N)=O)C2C#N)cc1.
What is the InChIKey of (4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide?
The InChIKey is GDPSPXCGVIJSAT-BPARTEKVSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-3-31-18-11-9-16(10-12-18)22-19(13-25)24(32-14-20(26)29)27-15(2)21(22)23(30)28-17-7-5-4-6-8-17/h4-12,19,22H,3,14H2,1-2H3,(H2,26,29)(H,28,30)/t19?,22-/m0/s1.
What are the key properties of (4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide?
(4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 6983754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).