2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one

C24H23ClO4S2 — CID 20737335

IUPAC2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one
SMILESCC(C)c1ccccc1SC1=C(C(=O)c2ccc3c(c2Cl)CCS3(=O)=O)C(=O)CCC1
InChIInChI=1S/C24H23ClO4S2/c1-14(2)15-6-3-4-8-19(15)30-20-9-5-7-18(26)22(20)24(27)17-10-11-21-16(23(17)25)12-13-31(21,28)29/h3-4,6,8,10-11,14H,5,7,9,12-13H2,1-2H3
InChIKeyJYIHOSBBUXPRNU-UHFFFAOYSA-N
MW475.03 g/mol
LogP5.78
Rot. Bonds5

About 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one

2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one (PubChem CID 20737335) has the molecular formula C24H23ClO4S2 and a molecular weight of 475.03 g/mol. Its IUPAC name is 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one
PubChem CID20737335
Molecular FormulaC24H23ClO4S2
Molecular Weight475.03 g/mol
Exact Mass474.07
IUPAC Name2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one
SMILESCC(C)c1ccccc1SC1=C(C(=O)c2ccc3c(c2Cl)CCS3(=O)=O)C(=O)CCC1
InChIInChI=1S/C24H23ClO4S2/c1-14(2)15-6-3-4-8-19(15)30-20-9-5-7-18(26)22(20)24(27)17-10-11-21-16(23(17)25)12-13-31(21,28)29/h3-4,6,8,10-11,14H,5,7,9,12-13H2,1-2H3
InChIKeyJYIHOSBBUXPRNU-UHFFFAOYSA-N
XLogP5.78
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one 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 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one?
The IUPAC name of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one (CID 20737335) is 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one?
The canonical SMILES for 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one is CC(C)c1ccccc1SC1=C(C(=O)c2ccc3c(c2Cl)CCS3(=O)=O)C(=O)CCC1.
What is the InChIKey of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one?
The InChIKey is JYIHOSBBUXPRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO4S2/c1-14(2)15-6-3-4-8-19(15)30-20-9-5-7-18(26)22(20)24(27)17-10-11-21-16(23(17)25)12-13-31(21,28)29/h3-4,6,8,10-11,14H,5,7,9,12-13H2,1-2H3.
What are the key properties of 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one?
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one has a molecular weight of 475.03 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(2-propan-2-ylphenyl)sulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 20737335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).