(4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile

C23H22N2O2S2 — CID 1357877

IUPAC(4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)[C@H]1c1cccs1
InChIInChI=1S/C23H22N2O2S2/c1-13-7-8-17(10-14(13)2)19(27)12-29-23-18(11-24)22(20-6-5-9-28-20)21(16(4)26)15(3)25-23/h5-10,22,25H,12H2,1-4H3/t22-/m0/s1
InChIKeyAZVJCWOFSJMUAC-QFIPXVFZSA-N
MW422.58 g/mol
LogP5.27
Rot. Bonds6

About (4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile

(4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 1357877) has the molecular formula C23H22N2O2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is (4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile
PubChem CID1357877
Molecular FormulaC23H22N2O2S2
Molecular Weight422.58 g/mol
Exact Mass422.11
IUPAC Name(4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)[C@H]1c1cccs1
InChIInChI=1S/C23H22N2O2S2/c1-13-7-8-17(10-14(13)2)19(27)12-29-23-18(11-24)22(20-6-5-9-28-20)21(16(4)26)15(3)25-23/h5-10,22,25H,12H2,1-4H3/t22-/m0/s1
InChIKeyAZVJCWOFSJMUAC-QFIPXVFZSA-N
XLogP5.27
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile
CID 2862266
ethyl (4R)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 1398520
(4S)-5-acetyl-6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 1357785
5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2841465
prop-2-enyl (4S)-5-cyano-2-methyl-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28559856
(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357837
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1357924
ethyl (4S)-5-cyano-6-(4-ethoxy-2,4-dioxobutyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 29020538
(4R)-5-acetyl-2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 1357764
methyl 2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 2835613
prop-2-enyl (4S)-6-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 6561316
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile (CID 1357877) is (4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)c(C)c2)=C(C#N)[C@H]1c1cccs1.
What is the InChIKey of (4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is AZVJCWOFSJMUAC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22N2O2S2/c1-13-7-8-17(10-14(13)2)19(27)12-29-23-18(11-24)22(20-6-5-9-28-20)21(16(4)26)15(3)25-23/h5-10,22,25H,12H2,1-4H3/t22-/m0/s1.
What are the key properties of (4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile?
(4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 422.58 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 1357877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).