ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate

C18H14ClNO3S — CID 2138908

IUPACethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C18H14ClNO3S/c1-2-23-18(22)11-7-9-12(10-8-11)20-17(21)16-15(19)13-5-3-4-6-14(13)24-16/h3-10H,2H2,1H3,(H,20,21)
InChIKeyQIRAZUFLGQEIIQ-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.98
Rot. Bonds4

About ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate

ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate (PubChem CID 2138908) has the molecular formula C18H14ClNO3S and a molecular weight of 359.83 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
PubChem CID2138908
Molecular FormulaC18H14ClNO3S
Molecular Weight359.83 g/mol
Exact Mass359.04
IUPAC Nameethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C18H14ClNO3S/c1-2-23-18(22)11-7-9-12(10-8-11)20-17(21)16-15(19)13-5-3-4-6-14(13)24-16/h3-10H,2H2,1H3,(H,20,21)
InChIKeyQIRAZUFLGQEIIQ-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate 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 ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate (CID 2138908) is ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate?
The InChIKey is QIRAZUFLGQEIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S/c1-2-23-18(22)11-7-9-12(10-8-11)20-17(21)16-15(19)13-5-3-4-6-14(13)24-16/h3-10H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate?
ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate has a molecular weight of 359.83 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 2138908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).