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

C21H17ClN2O3S — CID 1357736

IUPAC(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@H]1c1ccco1
InChIInChI=1S/C21H17ClN2O3S/c1-12-19(13(2)25)20(18-4-3-9-27-18)16(10-23)21(24-12)28-11-17(26)14-5-7-15(22)8-6-14/h3-9,20,24H,11H2,1-2H3/t20-/m0/s1
InChIKeyWXLWJWKUOICBOB-FQEVSTJZSA-N
MW412.90 g/mol
LogP4.83
Rot. Bonds6

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

(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (PubChem CID 1357736) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is (4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
PubChem CID1357736
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@H]1c1ccco1
InChIInChI=1S/C21H17ClN2O3S/c1-12-19(13(2)25)20(18-4-3-9-27-18)16(10-23)21(24-12)28-11-17(26)14-5-7-15(22)8-6-14/h3-9,20,24H,11H2,1-2H3/t20-/m0/s1
InChIKeyWXLWJWKUOICBOB-FQEVSTJZSA-N
XLogP4.83
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 4601220
5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2853346
methyl 2-[[5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 3142415
(4S)-5-acetyl-2-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51453906
ethyl 2-[[(4R)-5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1134839
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 4610466
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168
(4R)-5-acetyl-4-(furan-2-yl)-6-methyl-2-(naphthalen-1-ylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 51411301
ethyl 4-[[(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
CID 98232731
ethyl 4-[[(4S)-5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carbonyl]amino]benzoate
CID 98174698
(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357837
(4S)-5-acetyl-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 29055752

Frequently Asked Questions

What is the IUPAC name of (4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile (CID 1357736) is (4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)[C@H]1c1ccco1.
What is the InChIKey of (4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
The InChIKey is WXLWJWKUOICBOB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-12-19(13(2)25)20(18-4-3-9-27-18)16(10-23)21(24-12)28-11-17(26)14-5-7-15(22)8-6-14/h3-9,20,24H,11H2,1-2H3/t20-/m0/s1.
What are the key properties of (4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile?
(4S)-5-acetyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 412.90 g/mol, XLogP of 4.83, 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-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 1357736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).