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

C21H17NO2S — CID 10521602

IUPAC4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cc(C)c2sc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2c1
InChIInChI=1S/C21H17NO2S/c1-12-9-13(2)20-16(10-12)11-19(25-20)18-8-7-17(22-18)14-3-5-15(6-4-14)21(23)24/h3-11,22H,1-2H3,(H,23,24)
InChIKeyOCSHUAVFUCIKQR-UHFFFAOYSA-N
MW347.44 g/mol
LogP5.88
Rot. Bonds3

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

4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 10521602) has the molecular formula C21H17NO2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID10521602
Molecular FormulaC21H17NO2S
Molecular Weight347.44 g/mol
Exact Mass347.10
IUPAC Name4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cc(C)c2sc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2c1
InChIInChI=1S/C21H17NO2S/c1-12-9-13(2)20-16(10-12)11-19(25-20)18-8-7-17(22-18)14-3-5-15(6-4-14)21(23)24/h3-11,22H,1-2H3,(H,23,24)
InChIKeyOCSHUAVFUCIKQR-UHFFFAOYSA-N
XLogP5.88
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.44
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 10521602) is 4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid is Cc1cc(C)c2sc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)cc2c1.
What is the InChIKey of 4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is OCSHUAVFUCIKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S/c1-12-9-13(2)20-16(10-12)11-19(25-20)18-8-7-17(22-18)14-3-5-15(6-4-14)21(23)24/h3-11,22H,1-2H3,(H,23,24).
What are the key properties of 4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 347.44 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5,7-dimethyl-1-benzothiophen-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 10521602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).