3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile

C22H18Cl2N2O2S2 — CID 5183502

IUPAC3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=C1NC(SCC(=O)c2cc(Cl)ccc2Cl)=C(C#N)C(c2sccc2C)C1C(C)=O
InChIInChI=1S/C22H18Cl2N2O2S2/c1-11-6-7-29-21(11)20-16(9-25)22(26-12(2)19(20)13(3)27)30-10-18(28)15-8-14(23)4-5-17(15)24/h4-8,19-20,26H,2,10H2,1,3H3
InChIKeyATBKOTBMGMFTAT-UHFFFAOYSA-N
MW477.44 g/mol
LogP6.12
Rot. Bonds6

About 3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile

3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 5183502) has the molecular formula C22H18Cl2N2O2S2 and a molecular weight of 477.44 g/mol. Its IUPAC name is 3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID5183502
Molecular FormulaC22H18Cl2N2O2S2
Molecular Weight477.44 g/mol
Exact Mass476.02
IUPAC Name3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESC=C1NC(SCC(=O)c2cc(Cl)ccc2Cl)=C(C#N)C(c2sccc2C)C1C(C)=O
InChIInChI=1S/C22H18Cl2N2O2S2/c1-11-6-7-29-21(11)20-16(9-25)22(26-12(2)19(20)13(3)27)30-10-18(28)15-8-14(23)4-5-17(15)24/h4-8,19-20,26H,2,10H2,1,3H3
InChIKeyATBKOTBMGMFTAT-UHFFFAOYSA-N
XLogP6.12
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 2862228
(4R)-5-acetyl-2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3-carbonitrile
CID 1357764
(4R)-5-acetyl-2-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357829
(4S)-5-acetyl-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357827
(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)-5-acetyl-4-(4-bromophenyl)-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 6595236
(4S)-5-acetyl-4-(2-chlorophenyl)-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 1378264
tert-butyl 4-(4-chlorophenyl)-5-cyano-6-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-2-methylidene-3,4-dihydro-1H-pyridine-3-carboxylate
CID 5065819
methyl (3R,4R)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1389946
methyl (3S)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456588
N-(4-bromophenyl)-2-[[5-cyano-4-(3-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3120895
N-(5-chloro-2-methylphenyl)-2-[[(4S)-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126141786

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 5183502) is 3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile is C=C1NC(SCC(=O)c2cc(Cl)ccc2Cl)=C(C#N)C(c2sccc2C)C1C(C)=O.
What is the InChIKey of 3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is ATBKOTBMGMFTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2S2/c1-11-6-7-29-21(11)20-16(9-25)22(26-12(2)19(20)13(3)27)30-10-18(28)15-8-14(23)4-5-17(15)24/h4-8,19-20,26H,2,10H2,1,3H3.
What are the key properties of 3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 477.44 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-2-methylidene-4-(3-methylthiophen-2-yl)-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 5183502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).