4-(1-benzothiophen-3-ylmethylamino)benzoic acid

C16H13NO2S — CID 62700164

IUPAC4-(1-benzothiophen-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2csc3ccccc23)cc1
InChIInChI=1S/C16H13NO2S/c18-16(19)11-5-7-13(8-6-11)17-9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,17H,9H2,(H,18,19)
InChIKeyUDATUZFXHCPFTN-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.21
Rot. Bonds4

About 4-(1-benzothiophen-3-ylmethylamino)benzoic acid

4-(1-benzothiophen-3-ylmethylamino)benzoic acid (PubChem CID 62700164) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethylamino)benzoic acid
PubChem CID62700164
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name4-(1-benzothiophen-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCc2csc3ccccc23)cc1
InChIInChI=1S/C16H13NO2S/c18-16(19)11-5-7-13(8-6-11)17-9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,17H,9H2,(H,18,19)
InChIKeyUDATUZFXHCPFTN-UHFFFAOYSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid
CID 62698098
N-(1-benzothiophen-3-ylmethyl)-4-(chloromethyl)aniline
CID 65026198
2-[4-(1-benzothiophen-3-ylmethylamino)phenyl]acetonitrile
CID 60981341
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
N-(1-benzothiophen-3-ylmethyl)-3-chloro-4-methylaniline
CID 63418536
3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzamide
CID 62699985
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
2-(1-benzothiophen-3-ylmethylamino)-2-phenylacetic acid
CID 62698115
1-N-(1-benzothiophen-3-ylmethyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377092
3-(1-benzothiophen-3-ylmethylamino)-2-methyl-3-oxopropanoic acid
CID 115164300
1-(1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
CID 79103440
ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride
CID 69269790

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylmethylamino)benzoic acid?
The IUPAC name of 4-(1-benzothiophen-3-ylmethylamino)benzoic acid (CID 62700164) is 4-(1-benzothiophen-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethylamino)benzoic acid?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCc2csc3ccccc23)cc1.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethylamino)benzoic acid?
The InChIKey is UDATUZFXHCPFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-16(19)11-5-7-13(8-6-11)17-9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,17H,9H2,(H,18,19).
What are the key properties of 4-(1-benzothiophen-3-ylmethylamino)benzoic acid?
4-(1-benzothiophen-3-ylmethylamino)benzoic acid has a molecular weight of 283.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 62700164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).