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

C20H14ClNO2S — CID 18709785

IUPAC4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1ccc(Cl)c2sc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc12
InChIInChI=1S/C20H14ClNO2S/c1-11-2-7-15(21)19-14(11)10-18(25-19)17-9-8-16(22-17)12-3-5-13(6-4-12)20(23)24/h2-10,22H,1H3,(H,23,24)
InChIKeyDKMCFTQUIZUZLD-UHFFFAOYSA-N
MW367.86 g/mol
LogP6.22
Rot. Bonds3

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

4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 18709785) has the molecular formula C20H14ClNO2S and a molecular weight of 367.86 g/mol. Its IUPAC name is 4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID18709785
Molecular FormulaC20H14ClNO2S
Molecular Weight367.86 g/mol
Exact Mass367.04
IUPAC Name4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1ccc(Cl)c2sc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc12
InChIInChI=1S/C20H14ClNO2S/c1-11-2-7-15(21)19-14(11)10-18(25-19)17-9-8-16(22-17)12-3-5-13(6-4-12)20(23)24/h2-10,22H,1H3,(H,23,24)
InChIKeyDKMCFTQUIZUZLD-UHFFFAOYSA-N
XLogP6.22
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.86
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 18709785) is 4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid is Cc1ccc(Cl)c2sc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc12.
What is the InChIKey of 4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is DKMCFTQUIZUZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO2S/c1-11-2-7-15(21)19-14(11)10-18(25-19)17-9-8-16(22-17)12-3-5-13(6-4-12)20(23)24/h2-10,22H,1H3,(H,23,24).
What are the key properties of 4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 367.86 g/mol, XLogP of 6.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-chloro-4-methyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 18709785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).