3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid

C25H19N5O2S — CID 15006556

IUPAC3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nnc(-c3cccc(CSc4ccc5ccccc5n4)c3)n2)c1
InChIInChI=1S/C25H19N5O2S/c31-25(32)21-9-3-5-17(13-21)15-30-28-24(27-29-30)20-8-4-6-18(14-20)16-33-23-12-11-19-7-1-2-10-22(19)26-23/h1-14H,15-16H2,(H,31,32)
InChIKeyKMJUTRJETTWGGS-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.93
Rot. Bonds7

About 3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid

3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid (PubChem CID 15006556) has the molecular formula C25H19N5O2S and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid
PubChem CID15006556
Molecular FormulaC25H19N5O2S
Molecular Weight453.53 g/mol
Exact Mass453.13
IUPAC Name3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2nnc(-c3cccc(CSc4ccc5ccccc5n4)c3)n2)c1
InChIInChI=1S/C25H19N5O2S/c31-25(32)21-9-3-5-17(13-21)15-30-28-24(27-29-30)20-8-4-6-18(14-20)16-33-23-12-11-19-7-1-2-10-22(19)26-23/h1-14H,15-16H2,(H,31,32)
InChIKeyKMJUTRJETTWGGS-UHFFFAOYSA-N
XLogP4.93
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid (CID 15006556) is 3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid is O=C(O)c1cccc(Cn2nnc(-c3cccc(CSc4ccc5ccccc5n4)c3)n2)c1.
What is the InChIKey of 3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid?
The InChIKey is KMJUTRJETTWGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2S/c31-25(32)21-9-3-5-17(13-21)15-30-28-24(27-29-30)20-8-4-6-18(14-20)16-33-23-12-11-19-7-1-2-10-22(19)26-23/h1-14H,15-16H2,(H,31,32).
What are the key properties of 3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid?
3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid has a molecular weight of 453.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(quinolin-2-ylsulfanylmethyl)phenyl]tetrazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 15006556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).