[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C18H12Cl3NO5S2 — CID 2093875

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c1
InChIInChI=1S/C18H12Cl3NO5S2/c1-29(25,26)10-3-5-12(20)13(7-10)22-15(23)8-27-18(24)17-16(21)11-4-2-9(19)6-14(11)28-17/h2-7H,8H2,1H3,(H,22,23)
InChIKeyLCGCPJNAZZENHO-UHFFFAOYSA-N
MW492.79 g/mol
LogP5.06
Rot. Bonds5

About [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 2093875) has the molecular formula C18H12Cl3NO5S2 and a molecular weight of 492.79 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID2093875
Molecular FormulaC18H12Cl3NO5S2
Molecular Weight492.79 g/mol
Exact Mass490.92
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c1
InChIInChI=1S/C18H12Cl3NO5S2/c1-29(25,26)10-3-5-12(20)13(7-10)22-15(23)8-27-18(24)17-16(21)11-4-2-9(19)6-14(11)28-17/h2-7H,8H2,1H3,(H,22,23)
InChIKeyLCGCPJNAZZENHO-UHFFFAOYSA-N
XLogP5.06
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate 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

[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(2-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5008110
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7469395
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3294371
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871878
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4241051
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2662070
[2-(4-nitroanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3879575
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2662154
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2662027

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 2093875) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c1.
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is LCGCPJNAZZENHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3NO5S2/c1-29(25,26)10-3-5-12(20)13(7-10)22-15(23)8-27-18(24)17-16(21)11-4-2-9(19)6-14(11)28-17/h2-7H,8H2,1H3,(H,22,23).
What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 492.79 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2093875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).