5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile

C14H10ClNO2S2 — CID 23275578

IUPAC5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile
SMILESCC(=O)c1sc(S(C)=O)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClNO2S2/c1-8(17)13-12(9-3-5-10(15)6-4-9)11(7-16)14(19-13)20(2)18/h3-6H,1-2H3
InChIKeyMIDYBPGSGNOTGB-UHFFFAOYSA-N
MW323.83 g/mol
LogP3.88
Rot. Bonds3

About 5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile

5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile (PubChem CID 23275578) has the molecular formula C14H10ClNO2S2 and a molecular weight of 323.83 g/mol. Its IUPAC name is 5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile
PubChem CID23275578
Molecular FormulaC14H10ClNO2S2
Molecular Weight323.83 g/mol
Exact Mass322.98
IUPAC Name5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile
SMILESCC(=O)c1sc(S(C)=O)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClNO2S2/c1-8(17)13-12(9-3-5-10(15)6-4-9)11(7-16)14(19-13)20(2)18/h3-6H,1-2H3
InChIKeyMIDYBPGSGNOTGB-UHFFFAOYSA-N
XLogP3.88
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile?
The IUPAC name of 5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile (CID 23275578) is 5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile is CC(=O)c1sc(S(C)=O)c(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile?
The InChIKey is MIDYBPGSGNOTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO2S2/c1-8(17)13-12(9-3-5-10(15)6-4-9)11(7-16)14(19-13)20(2)18/h3-6H,1-2H3.
What are the key properties of 5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile?
5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile has a molecular weight of 323.83 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(4-chlorophenyl)-2-methylsulfinylthiophene-3-carbonitrile is sourced from PubChem (CID 23275578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).