2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide

C16H17N3O2S2 — CID 7458707

IUPAC2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide
SMILESCC(=O)C1=C(C)N=C(SCC(N)=O)C(C#N)[C@@H]1c1sccc1C
InChIInChI=1S/C16H17N3O2S2/c1-8-4-5-22-15(8)14-11(6-17)16(23-7-12(18)21)19-9(2)13(14)10(3)20/h4-5,11,14H,7H2,1-3H3,(H2,18,21)/t11?,14-/m0/s1
InChIKeyHZOLLBJXJKUPKN-IAXJKZSUSA-N
MW347.47 g/mol
LogP2.77
Rot. Bonds4

About 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide

2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide (PubChem CID 7458707) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide
PubChem CID7458707
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide
SMILESCC(=O)C1=C(C)N=C(SCC(N)=O)C(C#N)[C@@H]1c1sccc1C
InChIInChI=1S/C16H17N3O2S2/c1-8-4-5-22-15(8)14-11(6-17)16(23-7-12(18)21)19-9(2)13(14)10(3)20/h4-5,11,14H,7H2,1-3H3,(H2,18,21)/t11?,14-/m0/s1
InChIKeyHZOLLBJXJKUPKN-IAXJKZSUSA-N
XLogP2.77
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile
CID 7458806
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile
CID 7458754
3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide
CID 91182231
3-cyano-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
CID 74723515
prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 7109469
(4S)-5-acetyl-2-amino-4-(2-chlorophenyl)-6-methyl-3,4-dihydropyridine-3-carbonitrile
CID 6956939
(4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile
CID 7458785
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
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-cyano-6-methyl-N-phenyl-4-thiophen-3-yl-3,4-dihydropyridine-5-carboxamide
CID 91000240
(4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 1357785
(4S)-3-cyano-6-methyl-N,4-diphenyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7070894
(4R)-5-acetyl-2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 1357764

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide (CID 7458707) is 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide is CC(=O)C1=C(C)N=C(SCC(N)=O)C(C#N)[C@@H]1c1sccc1C.
What is the InChIKey of 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The InChIKey is HZOLLBJXJKUPKN-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-8-4-5-22-15(8)14-11(6-17)16(23-7-12(18)21)19-9(2)13(14)10(3)20/h4-5,11,14H,7H2,1-3H3,(H2,18,21)/t11?,14-/m0/s1.
What are the key properties of 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide?
2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide has a molecular weight of 347.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7458707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).