4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid

C15H15NO2S — CID 62841761

IUPAC4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCCc3sccc32)cc1
InChIInChI=1S/C15H15NO2S/c17-15(18)10-4-6-11(7-5-10)16-13-2-1-3-14-12(13)8-9-19-14/h4-9,13,16H,1-3H2,(H,17,18)
InChIKeyLRNGBZOOFNMNRF-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.94
Rot. Bonds3

About 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid

4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid (PubChem CID 62841761) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid.

Molecular Properties

Compound Name4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid
PubChem CID62841761
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCCc3sccc32)cc1
InChIInChI=1S/C15H15NO2S/c17-15(18)10-4-6-11(7-5-10)16-13-2-1-3-14-12(13)8-9-19-14/h4-9,13,16H,1-3H2,(H,17,18)
InChIKeyLRNGBZOOFNMNRF-UHFFFAOYSA-N
XLogP3.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanone
CID 114468225
2-[4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]ethanol
CID 62842148
6-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyrazine-2-carboxylic acid
CID 66449925
2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 13037002
4-bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62844058
2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine
CID 62840971
methyl N-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]carbamate
CID 62841091
N-[4-fluoro-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)phenyl]acetamide
CID 62842115
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385
N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122390
2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile
CID 55121857

Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid?
The IUPAC name of 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid (CID 62841761) is 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid.
What is the SMILES notation for 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid?
The canonical SMILES for 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid is O=C(O)c1ccc(NC2CCCc3sccc32)cc1.
What is the InChIKey of 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid?
The InChIKey is LRNGBZOOFNMNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c17-15(18)10-4-6-11(7-5-10)16-13-2-1-3-14-12(13)8-9-19-14/h4-9,13,16H,1-3H2,(H,17,18).
What are the key properties of 4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid?
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid has a molecular weight of 273.36 g/mol, XLogP of 3.94, 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-benzothiophen-4-ylamino)benzoic acid is sourced from PubChem (CID 62841761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).