3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid

C17H12ClNO4S — CID 150877743

IUPAC3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc(OCc2c(C(=O)O)sc3cccc(Cl)c23)cc1
InChIInChI=1S/C17H12ClNO4S/c18-12-2-1-3-13-14(12)11(15(24-13)17(21)22)8-23-10-6-4-9(5-7-10)16(19)20/h1-7H,8H2,(H2,19,20)(H,21,22)
InChIKeyKVIYOQMXGBBLKR-UHFFFAOYSA-N
MW361.81 g/mol
LogP3.93
Rot. Bonds5

About 3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid

3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid (PubChem CID 150877743) has the molecular formula C17H12ClNO4S and a molecular weight of 361.81 g/mol. Its IUPAC name is 3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid
PubChem CID150877743
Molecular FormulaC17H12ClNO4S
Molecular Weight361.81 g/mol
Exact Mass361.02
IUPAC Name3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc(OCc2c(C(=O)O)sc3cccc(Cl)c23)cc1
InChIInChI=1S/C17H12ClNO4S/c18-12-2-1-3-13-14(12)11(15(24-13)17(21)22)8-23-10-6-4-9(5-7-10)16(19)20/h1-7H,8H2,(H2,19,20)(H,21,22)
InChIKeyKVIYOQMXGBBLKR-UHFFFAOYSA-N
XLogP3.93
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.81
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid 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 3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid (CID 150877743) is 3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc(OCc2c(C(=O)O)sc3cccc(Cl)c23)cc1.
What is the InChIKey of 3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
The InChIKey is KVIYOQMXGBBLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4S/c18-12-2-1-3-13-14(12)11(15(24-13)17(21)22)8-23-10-6-4-9(5-7-10)16(19)20/h1-7H,8H2,(H2,19,20)(H,21,22).
What are the key properties of 3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid?
3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid has a molecular weight of 361.81 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 150877743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).