4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid

C16H10N2O3S — CID 59478031

IUPAC4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1cccs1
InChIInChI=1S/C16H10N2O3S/c17-7-10-8-18(9-13(10)15-2-1-5-22-15)11-3-4-12(16(20)21)14(19)6-11/h1-6,8-9,19H,(H,20,21)
InChIKeyDWSLFJUREKSUNF-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.48
Rot. Bonds3

About 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid

4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid (PubChem CID 59478031) has the molecular formula C16H10N2O3S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid
PubChem CID59478031
Molecular FormulaC16H10N2O3S
Molecular Weight310.33 g/mol
Exact Mass310.04
IUPAC Name4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1cccs1
InChIInChI=1S/C16H10N2O3S/c17-7-10-8-18(9-13(10)15-2-1-5-22-15)11-3-4-12(16(20)21)14(19)6-11/h1-6,8-9,19H,(H,20,21)
InChIKeyDWSLFJUREKSUNF-UHFFFAOYSA-N
XLogP3.48
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid (CID 59478031) is 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid is N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1cccs1.
What is the InChIKey of 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is DWSLFJUREKSUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3S/c17-7-10-8-18(9-13(10)15-2-1-5-22-15)11-3-4-12(16(20)21)14(19)6-11/h1-6,8-9,19H,(H,20,21).
What are the key properties of 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid?
4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid has a molecular weight of 310.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-thiophen-2-ylpyrrol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 59478031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).