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

C16H10N2O3S — CID 59477603

IUPAC4-(3-cyano-4-thiophen-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccsc1
InChIInChI=1S/C16H10N2O3S/c17-6-11-7-18(8-14(11)10-3-4-22-9-10)12-1-2-13(16(20)21)15(19)5-12/h1-5,7-9,19H,(H,20,21)
InChIKeyZWWRXUXPUSYNGI-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.48
Rot. Bonds3

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

4-(3-cyano-4-thiophen-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid (PubChem CID 59477603) has the molecular formula C16H10N2O3S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-(3-cyano-4-thiophen-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(3-cyano-4-thiophen-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid
PubChem CID59477603
Molecular FormulaC16H10N2O3S
Molecular Weight310.33 g/mol
Exact Mass310.04
IUPAC Name4-(3-cyano-4-thiophen-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccsc1
InChIInChI=1S/C16H10N2O3S/c17-6-11-7-18(8-14(11)10-3-4-22-9-10)12-1-2-13(16(20)21)15(19)5-12/h1-5,7-9,19H,(H,20,21)
InChIKeyZWWRXUXPUSYNGI-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-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid?
The IUPAC name of 4-(3-cyano-4-thiophen-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid (CID 59477603) is 4-(3-cyano-4-thiophen-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-(3-cyano-4-thiophen-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-(3-cyano-4-thiophen-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid is N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccsc1.
What is the InChIKey of 4-(3-cyano-4-thiophen-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid?
The InChIKey is ZWWRXUXPUSYNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3S/c17-6-11-7-18(8-14(11)10-3-4-22-9-10)12-1-2-13(16(20)21)15(19)5-12/h1-5,7-9,19H,(H,20,21).
What are the key properties of 4-(3-cyano-4-thiophen-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid?
4-(3-cyano-4-thiophen-3-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-3-ylpyrrol-1-yl)-2-hydroxybenzoic acid is sourced from PubChem (CID 59477603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).