1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone

C34H31Cl2N3O2S — CID 45270936

IUPAC1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone
SMILESCSc1ncc(C2C(C(=O)Cc3ccccc3Cl)=C(C)NC(C)=C2C(=O)Cc2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C34H31Cl2N3O2S/c1-21-31(29(40)17-24-13-7-9-15-26(24)35)33(28-19-37-34(42-3)39(28)20-23-11-5-4-6-12-23)32(22(2)38-21)30(41)18-25-14-8-10-16-27(25)36/h4-16,19,33,38H,17-18,20H2,1-3H3
InChIKeyGDNVXUHSTMVCAP-UHFFFAOYSA-N
MW616.61 g/mol
LogP7.82
Rot. Bonds10

About 1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone

1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone (PubChem CID 45270936) has the molecular formula C34H31Cl2N3O2S and a molecular weight of 616.61 g/mol. Its IUPAC name is 1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone
PubChem CID45270936
Molecular FormulaC34H31Cl2N3O2S
Molecular Weight616.61 g/mol
Exact Mass615.15
IUPAC Name1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone
SMILESCSc1ncc(C2C(C(=O)Cc3ccccc3Cl)=C(C)NC(C)=C2C(=O)Cc2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C34H31Cl2N3O2S/c1-21-31(29(40)17-24-13-7-9-15-26(24)35)33(28-19-37-34(42-3)39(28)20-23-11-5-4-6-12-23)32(22(2)38-21)30(41)18-25-14-8-10-16-27(25)36/h4-16,19,33,38H,17-18,20H2,1-3H3
InChIKeyGDNVXUHSTMVCAP-UHFFFAOYSA-N
XLogP7.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone?
The IUPAC name of 1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone (CID 45270936) is 1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone.
What is the SMILES notation for 1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone?
The canonical SMILES for 1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone is CSc1ncc(C2C(C(=O)Cc3ccccc3Cl)=C(C)NC(C)=C2C(=O)Cc2ccccc2Cl)n1Cc1ccccc1.
What is the InChIKey of 1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone?
The InChIKey is GDNVXUHSTMVCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N3O2S/c1-21-31(29(40)17-24-13-7-9-15-26(24)35)33(28-19-37-34(42-3)39(28)20-23-11-5-4-6-12-23)32(22(2)38-21)30(41)18-25-14-8-10-16-27(25)36/h4-16,19,33,38H,17-18,20H2,1-3H3.
What are the key properties of 1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone?
1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone has a molecular weight of 616.61 g/mol, XLogP of 7.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-benzyl-2-methylsulfanylimidazol-4-yl)-5-[2-(2-chlorophenyl)acetyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl]-2-(2-chlorophenyl)ethanone is sourced from PubChem (CID 45270936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).