2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid

C16H12FNO2S — CID 58556992

IUPAC2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid
SMILESO=C(O)C(Nc1cccc(F)c1)c1csc2ccccc12
InChIInChI=1S/C16H12FNO2S/c17-10-4-3-5-11(8-10)18-15(16(19)20)13-9-21-14-7-2-1-6-12(13)14/h1-9,15,18H,(H,19,20)
InChIKeyVCYCZUJGUMKPCM-UHFFFAOYSA-N
MW301.34 g/mol
LogP4.28
Rot. Bonds4

About 2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid

2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid (PubChem CID 58556992) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid
PubChem CID58556992
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid
SMILESO=C(O)C(Nc1cccc(F)c1)c1csc2ccccc12
InChIInChI=1S/C16H12FNO2S/c17-10-4-3-5-11(8-10)18-15(16(19)20)13-9-21-14-7-2-1-6-12(13)14/h1-9,15,18H,(H,19,20)
InChIKeyVCYCZUJGUMKPCM-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic 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

(2S)-2-anilino-2-(1-benzothiophen-3-yl)acetic acid
CID 154462738
2-(1-benzothiophen-3-yl)-2-(4-methylanilino)acetic acid
CID 62699636
2-(3-fluoroanilino)-2-(2-fluorophenyl)acetic acid
CID 54890173
2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetonitrile
CID 62699810
2-(3-fluoroanilino)-2-(4-fluorophenyl)acetic acid
CID 54890833
2-anilino-2-(5-fluoro-2-methylphenyl)acetic acid
CID 114075665
2-anilino-2-(4-fluoro-2-methylphenyl)acetic acid
CID 62136008
2-(3,4-dichlorophenyl)-2-(3-fluoroanilino)acetic acid
CID 60993174
2-(5-ethylthiophen-2-yl)-2-(3-fluoroanilino)acetic acid
CID 62346648
2-(1-benzothiophen-3-yl)-2-(3-fluoro-5-methylanilino)ethanol
CID 79046382
[1-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)ethyl]hydrazine
CID 105286405
1-(1-benzothiophen-3-yl)-2-(3-fluorophenyl)ethanamine
CID 43150867

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid (CID 58556992) is 2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid is O=C(O)C(Nc1cccc(F)c1)c1csc2ccccc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid?
The InChIKey is VCYCZUJGUMKPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2S/c17-10-4-3-5-11(8-10)18-15(16(19)20)13-9-21-14-7-2-1-6-12(13)14/h1-9,15,18H,(H,19,20).
What are the key properties of 2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid?
2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid has a molecular weight of 301.34 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-2-(3-fluoroanilino)acetic acid is sourced from PubChem (CID 58556992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).