2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate

C21H22Cl2O4S3 — CID 91439562

IUPAC2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate
SMILESCSC1Cc2c(Cl)c(C(=O)C3=C(SCCOC(=O)CCl)CCCC3=O)cc(C)c2S1
InChIInChI=1S/C21H22Cl2O4S3/c1-11-8-12(19(23)13-9-17(28-2)30-21(11)13)20(26)18-14(24)4-3-5-15(18)29-7-6-27-16(25)10-22/h8,17H,3-7,9-10H2,1-2H3
InChIKeyFSISGWJRJFGMPM-UHFFFAOYSA-N
MW505.51 g/mol
LogP5.69
Rot. Bonds8

About 2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate

2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate (PubChem CID 91439562) has the molecular formula C21H22Cl2O4S3 and a molecular weight of 505.51 g/mol. Its IUPAC name is 2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate.

Molecular Properties

Compound Name2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate
PubChem CID91439562
Molecular FormulaC21H22Cl2O4S3
Molecular Weight505.51 g/mol
Exact Mass504.01
IUPAC Name2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate
SMILESCSC1Cc2c(Cl)c(C(=O)C3=C(SCCOC(=O)CCl)CCCC3=O)cc(C)c2S1
InChIInChI=1S/C21H22Cl2O4S3/c1-11-8-12(19(23)13-9-17(28-2)30-21(11)13)20(26)18-14(24)4-3-5-15(18)29-7-6-27-16(25)10-22/h8,17H,3-7,9-10H2,1-2H3
InChIKeyFSISGWJRJFGMPM-UHFFFAOYSA-N
XLogP5.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate with MolForge

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

Launch Full Analysis

Related Compounds

3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 139911846
3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 20737369
2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one
CID 139896618
3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate
CID 139896649
2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione
CID 139911848
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
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one
CID 20737358
2-[[5-chloro-2-(6-oxo-2-phenylsulfanylcyclohexene-1-carbonyl)phenyl]methyl]-4,5-dimethyl-1,2,4-triazol-3-one
CID 23403338
6-[2-(4-chlorophenyl)sulfanyl-6-oxocyclohexene-1-carbonyl]-3,3,5-trimethyl-1,1-dioxo-2H-thiochromen-4-one
CID 20737427
3-chloro-2-(2,4-dichloro-3-propoxybenzoyl)cyclohex-2-en-1-one
CID 142271784
[2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine
CID 142105853
hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate?
The IUPAC name of 2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate (CID 91439562) is 2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate.
What is the SMILES notation for 2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate?
The canonical SMILES for 2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate is CSC1Cc2c(Cl)c(C(=O)C3=C(SCCOC(=O)CCl)CCCC3=O)cc(C)c2S1.
What is the InChIKey of 2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate?
The InChIKey is FSISGWJRJFGMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2O4S3/c1-11-8-12(19(23)13-9-17(28-2)30-21(11)13)20(26)18-14(24)4-3-5-15(18)29-7-6-27-16(25)10-22/h8,17H,3-7,9-10H2,1-2H3.
What are the key properties of 2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate?
2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate has a molecular weight of 505.51 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-7-methyl-2-methylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]sulfanylethyl 2-chloroacetate is sourced from PubChem (CID 91439562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).