3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid

C23H16FNO3S — CID 59233847

IUPAC3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)sc2ccc(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C23H16FNO3S/c1-25-22(26)20-18-12-15(14-3-2-4-16(11-14)23(27)28)7-10-19(18)29-21(20)13-5-8-17(24)9-6-13/h2-12H,1H3,(H,25,26)(H,27,28)
InChIKeyGKVBMXMSRVUIJX-UHFFFAOYSA-N
MW405.45 g/mol
LogP5.43
Rot. Bonds4

About 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid

3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid (PubChem CID 59233847) has the molecular formula C23H16FNO3S and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid
PubChem CID59233847
Molecular FormulaC23H16FNO3S
Molecular Weight405.45 g/mol
Exact Mass405.08
IUPAC Name3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)sc2ccc(-c3cccc(C(=O)O)c3)cc12
InChIInChI=1S/C23H16FNO3S/c1-25-22(26)20-18-12-15(14-3-2-4-16(11-14)23(27)28)7-10-19(18)29-21(20)13-5-8-17(24)9-6-13/h2-12H,1H3,(H,25,26)(H,27,28)
InChIKeyGKVBMXMSRVUIJX-UHFFFAOYSA-N
XLogP5.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid (CID 59233847) is 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)sc2ccc(-c3cccc(C(=O)O)c3)cc12.
What is the InChIKey of 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid?
The InChIKey is GKVBMXMSRVUIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO3S/c1-25-22(26)20-18-12-15(14-3-2-4-16(11-14)23(27)28)7-10-19(18)29-21(20)13-5-8-17(24)9-6-13/h2-12H,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid?
3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid has a molecular weight of 405.45 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzothiophen-5-yl]benzoic acid is sourced from PubChem (CID 59233847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).