4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid

C29H27NO5S2 — CID 10792392

IUPAC4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid
SMILESCOc1ccc(-c2cc(CSc3ncccc3O)c(-c3ccc(C(=O)O)cc3)s2)cc1OC1CCCC1
InChIInChI=1S/C29H27NO5S2/c1-34-24-13-12-20(15-25(24)35-22-5-2-3-6-22)26-16-21(17-36-28-23(31)7-4-14-30-28)27(37-26)18-8-10-19(11-9-18)29(32)33/h4,7-16,22,31H,2-3,5-6,17H2,1H3,(H,32,33)
InChIKeyXDVFMYIPVNISJA-UHFFFAOYSA-N
MW533.67 g/mol
LogP7.50
Rot. Bonds9

About 4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid

4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid (PubChem CID 10792392) has the molecular formula C29H27NO5S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is 4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid
PubChem CID10792392
Molecular FormulaC29H27NO5S2
Molecular Weight533.67 g/mol
Exact Mass533.13
IUPAC Name4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid
SMILESCOc1ccc(-c2cc(CSc3ncccc3O)c(-c3ccc(C(=O)O)cc3)s2)cc1OC1CCCC1
InChIInChI=1S/C29H27NO5S2/c1-34-24-13-12-20(15-25(24)35-22-5-2-3-6-22)26-16-21(17-36-28-23(31)7-4-14-30-28)27(37-26)18-8-10-19(11-9-18)29(32)33/h4,7-16,22,31H,2-3,5-6,17H2,1H3,(H,32,33)
InChIKeyXDVFMYIPVNISJA-UHFFFAOYSA-N
XLogP7.50
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]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 4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid (CID 10792392) is 4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid is COc1ccc(-c2cc(CSc3ncccc3O)c(-c3ccc(C(=O)O)cc3)s2)cc1OC1CCCC1.
What is the InChIKey of 4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid?
The InChIKey is XDVFMYIPVNISJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5S2/c1-34-24-13-12-20(15-25(24)35-22-5-2-3-6-22)26-16-21(17-36-28-23(31)7-4-14-30-28)27(37-26)18-8-10-19(11-9-18)29(32)33/h4,7-16,22,31H,2-3,5-6,17H2,1H3,(H,32,33).
What are the key properties of 4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid?
4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid has a molecular weight of 533.67 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-hydroxy-2-pyridinyl)sulfanylmethyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 10792392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).