4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid

C16H15NO3S — CID 1225770

IUPAC4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C16H15NO3S/c18-15(13-9-21-14-4-2-1-3-12(13)14)17-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H2,(H,17,18)(H,19,20)
InChIKeyMRZIHKOQUOWOIF-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.58
Rot. Bonds3

About 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid

4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid (PubChem CID 1225770) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
PubChem CID1225770
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIInChI=1S/C16H15NO3S/c18-15(13-9-21-14-4-2-1-3-12(13)14)17-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H2,(H,17,18)(H,19,20)
InChIKeyMRZIHKOQUOWOIF-UHFFFAOYSA-N
XLogP3.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid 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

N-(4-carbamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17015665
N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2146376
ethyl 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoate
CID 769095
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid
CID 45429091
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 131914496
N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18863092
N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4248880
N-(4-chloro-3-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154852349
N-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17172952
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8502844
N-[3-[(Z)-2-phenylethenyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 34239469
4-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-2-carboxylic acid
CID 114915095

Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid?
The IUPAC name of 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid (CID 1225770) is 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid.
What is the SMILES notation for 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid?
The canonical SMILES for 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)c2csc3c2CCCC3)cc1.
What is the InChIKey of 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid?
The InChIKey is MRZIHKOQUOWOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-15(13-9-21-14-4-2-1-3-12(13)14)17-11-7-5-10(6-8-11)16(19)20/h5-9H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid?
4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)benzoic acid is sourced from PubChem (CID 1225770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).