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

C16H12FNO2S — CID 62698098

IUPAC3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2csc3ccccc23)c1
InChIInChI=1S/C16H12FNO2S/c17-13-6-5-10(16(19)20)7-14(13)18-8-11-9-21-15-4-2-1-3-12(11)15/h1-7,9,18H,8H2,(H,19,20)
InChIKeyYRLZICRFWVNLJQ-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.35
Rot. Bonds4

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

3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid (PubChem CID 62698098) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid
PubChem CID62698098
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NCc2csc3ccccc23)c1
InChIInChI=1S/C16H12FNO2S/c17-13-6-5-10(16(19)20)7-14(13)18-8-11-9-21-15-4-2-1-3-12(11)15/h1-7,9,18H,8H2,(H,19,20)
InChIKeyYRLZICRFWVNLJQ-UHFFFAOYSA-N
XLogP4.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzamide
CID 62699985
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline
CID 107609618
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
4-fluoro-3-(pyrazolo[1,5-a]pyridin-3-ylmethylamino)benzoic acid
CID 63312195
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
4-fluoro-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63656617
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
2-(1-benzothiophen-3-yl)-1-(3-chloro-4-fluorophenyl)ethanone
CID 63738642
3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 103232826
3-fluoro-1-benzothiophene-5-carboxylic acid
CID 105449679

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid?
The IUPAC name of 3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid (CID 62698098) is 3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NCc2csc3ccccc23)c1.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid?
The InChIKey is YRLZICRFWVNLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2S/c17-13-6-5-10(16(19)20)7-14(13)18-8-11-9-21-15-4-2-1-3-12(11)15/h1-7,9,18H,8H2,(H,19,20).
What are the key properties of 3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid?
3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 62698098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).