4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid

C20H13ClFNO2S — CID 18709702

IUPAC4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cc(F)cc2c(Cl)c(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)sc12
InChIInChI=1S/C20H13ClFNO2S/c1-10-8-13(22)9-14-17(21)19(26-18(10)14)16-7-6-15(23-16)11-2-4-12(5-3-11)20(24)25/h2-9,23H,1H3,(H,24,25)
InChIKeyBTBLOKJVOUQPJD-UHFFFAOYSA-N
MW385.85 g/mol
LogP6.36
Rot. Bonds3

About 4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 18709702) has the molecular formula C20H13ClFNO2S and a molecular weight of 385.85 g/mol. Its IUPAC name is 4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID18709702
Molecular FormulaC20H13ClFNO2S
Molecular Weight385.85 g/mol
Exact Mass385.03
IUPAC Name4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cc(F)cc2c(Cl)c(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)sc12
InChIInChI=1S/C20H13ClFNO2S/c1-10-8-13(22)9-14-17(21)19(26-18(10)14)16-7-6-15(23-16)11-2-4-12(5-3-11)20(24)25/h2-9,23H,1H3,(H,24,25)
InChIKeyBTBLOKJVOUQPJD-UHFFFAOYSA-N
XLogP6.36
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.85
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 18709702) is 4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid is Cc1cc(F)cc2c(Cl)c(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)sc12.
What is the InChIKey of 4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is BTBLOKJVOUQPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFNO2S/c1-10-8-13(22)9-14-17(21)19(26-18(10)14)16-7-6-15(23-16)11-2-4-12(5-3-11)20(24)25/h2-9,23H,1H3,(H,24,25).
What are the key properties of 4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 385.85 g/mol, XLogP of 6.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-5-fluoro-7-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 18709702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).