2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone

C23H19ClN2O2S — CID 59164557

IUPAC2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
SMILES[C-]#[N+]C1=C(SCC(=O)c2ccc(Cl)cc2)NC(C)=C(C(C)=O)C1c1ccccc1
InChIInChI=1S/C23H19ClN2O2S/c1-14-20(15(2)27)21(17-7-5-4-6-8-17)22(25-3)23(26-14)29-13-19(28)16-9-11-18(24)12-10-16/h4-12,21,26H,13H2,1-2H3
InChIKeyFHNLGVXFGVGYGS-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.59
Rot. Bonds6

About 2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone

2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 59164557) has the molecular formula C23H19ClN2O2S and a molecular weight of 422.94 g/mol. Its IUPAC name is 2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID59164557
Molecular FormulaC23H19ClN2O2S
Molecular Weight422.94 g/mol
Exact Mass422.09
IUPAC Name2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
SMILES[C-]#[N+]C1=C(SCC(=O)c2ccc(Cl)cc2)NC(C)=C(C(C)=O)C1c1ccccc1
InChIInChI=1S/C23H19ClN2O2S/c1-14-20(15(2)27)21(17-7-5-4-6-8-17)22(25-3)23(26-14)29-13-19(28)16-9-11-18(24)12-10-16/h4-12,21,26H,13H2,1-2H3
InChIKeyFHNLGVXFGVGYGS-UHFFFAOYSA-N
XLogP5.59
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone (CID 59164557) is 2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone is [C-]#[N+]C1=C(SCC(=O)c2ccc(Cl)cc2)NC(C)=C(C(C)=O)C1c1ccccc1.
What is the InChIKey of 2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is FHNLGVXFGVGYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S/c1-14-20(15(2)27)21(17-7-5-4-6-8-17)22(25-3)23(26-14)29-13-19(28)16-9-11-18(24)12-10-16/h4-12,21,26H,13H2,1-2H3.
What are the key properties of 2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 422.94 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-3-isocyano-6-methyl-4-phenyl-1,4-dihydropyridin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 59164557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).