3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid

C16H13NO2S — CID 103252357

IUPAC3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc3sccc3c2)c1
InChIInChI=1S/C16H13NO2S/c18-16(19)13-3-1-2-11(8-13)10-17-14-4-5-15-12(9-14)6-7-20-15/h1-9,17H,10H2,(H,18,19)
InChIKeyBKVFYYGYSDKDJY-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.21
Rot. Bonds4

About 3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid

3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid (PubChem CID 103252357) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid
PubChem CID103252357
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc3sccc3c2)c1
InChIInChI=1S/C16H13NO2S/c18-16(19)13-3-1-2-11(8-13)10-17-14-4-5-15-12(9-14)6-7-20-15/h1-9,17H,10H2,(H,18,19)
InChIKeyBKVFYYGYSDKDJY-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

N-[(3-propan-2-yloxyphenyl)methyl]-1-benzothiophen-5-amine
CID 63433990
4-[(1-benzothiophen-5-ylamino)methyl]phenol
CID 43687694
3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
N-(thiophen-2-ylmethyl)-1-benzothiophen-5-amine
CID 43687735
2-[(1-benzothiophen-5-ylamino)methyl]-3-chlorophenol
CID 114317994
3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221776
3-[(naphthalen-2-ylamino)methyl]benzamide
CID 43533069
2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol
CID 61390955
3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
CID 60894072

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid?
The IUPAC name of 3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid (CID 103252357) is 3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid is O=C(O)c1cccc(CNc2ccc3sccc3c2)c1.
What is the InChIKey of 3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid?
The InChIKey is BKVFYYGYSDKDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-16(19)13-3-1-2-11(8-13)10-17-14-4-5-15-12(9-14)6-7-20-15/h1-9,17H,10H2,(H,18,19).
What are the key properties of 3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid?
3-[(1-benzothiophen-5-ylamino)methyl]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 3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid is sourced from PubChem (CID 103252357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).