4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid

C20H14FNO2S — CID 18709762

IUPAC4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cc(F)cc2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)sc12
InChIInChI=1S/C20H14FNO2S/c1-11-8-15(21)9-14-10-18(25-19(11)14)17-7-6-16(22-17)12-2-4-13(5-3-12)20(23)24/h2-10,22H,1H3,(H,23,24)
InChIKeyGTRBUZXRTMLOFS-UHFFFAOYSA-N
MW351.40 g/mol
LogP5.71
Rot. Bonds3

About 4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 18709762) has the molecular formula C20H14FNO2S and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID18709762
Molecular FormulaC20H14FNO2S
Molecular Weight351.40 g/mol
Exact Mass351.07
IUPAC Name4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cc(F)cc2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)sc12
InChIInChI=1S/C20H14FNO2S/c1-11-8-15(21)9-14-10-18(25-19(11)14)17-7-6-16(22-17)12-2-4-13(5-3-12)20(23)24/h2-10,22H,1H3,(H,23,24)
InChIKeyGTRBUZXRTMLOFS-UHFFFAOYSA-N
XLogP5.71
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.40
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 18709762) is 4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid is Cc1cc(F)cc2cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)sc12.
What is the InChIKey of 4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is GTRBUZXRTMLOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNO2S/c1-11-8-15(21)9-14-10-18(25-19(11)14)17-7-6-16(22-17)12-2-4-13(5-3-12)20(23)24/h2-10,22H,1H3,(H,23,24).
What are the key properties of 4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 351.40 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 18709762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).