(2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate

C29H27NO5S2 — CID 91230211

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate
SMILESCc1ccc(SCC(CSc2ccc(C)cc2)C(=O)c2ccc(C(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C29H27NO5S2/c1-19-3-11-24(12-4-19)36-17-23(18-37-25-13-5-20(2)6-14-25)28(33)21-7-9-22(10-8-21)29(34)35-30-26(31)15-16-27(30)32/h3-16,23,31-32H,17-18H2,1-2H3
InChIKeyQVLGBYHBVNMNJZ-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.17
Rot. Bonds10

About (2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate (PubChem CID 91230211) has the molecular formula C29H27NO5S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate
PubChem CID91230211
Molecular FormulaC29H27NO5S2
Molecular Weight533.67 g/mol
Exact Mass533.13
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate
SMILESCc1ccc(SCC(CSc2ccc(C)cc2)C(=O)c2ccc(C(=O)On3c(O)ccc3O)cc2)cc1
InChIInChI=1S/C29H27NO5S2/c1-19-3-11-24(12-4-19)36-17-23(18-37-25-13-5-20(2)6-14-25)28(33)21-7-9-22(10-8-21)29(34)35-30-26(31)15-16-27(30)32/h3-16,23,31-32H,17-18H2,1-2H3
InChIKeyQVLGBYHBVNMNJZ-UHFFFAOYSA-N
XLogP6.17
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate 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 (2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate (CID 91230211) is (2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate is Cc1ccc(SCC(CSc2ccc(C)cc2)C(=O)c2ccc(C(=O)On3c(O)ccc3O)cc2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate?
The InChIKey is QVLGBYHBVNMNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO5S2/c1-19-3-11-24(12-4-19)36-17-23(18-37-25-13-5-20(2)6-14-25)28(33)21-7-9-22(10-8-21)29(34)35-30-26(31)15-16-27(30)32/h3-16,23,31-32H,17-18H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate has a molecular weight of 533.67 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[3-(4-methylphenyl)sulfanyl-2-[(4-methylphenyl)sulfanylmethyl]propanoyl]benzoate is sourced from PubChem (CID 91230211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).