phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone

C33H20O4S2 — CID 10626363

IUPACphenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone
SMILESO=C(c1ccccc1)c1sc(C(=O)c2ccccc2)c(C(=O)c2ccccc2)c(=S)c1C(=O)c1ccccc1
InChIInChI=1S/C33H20O4S2/c34-27(21-13-5-1-6-14-21)25-31(38)26(28(35)22-15-7-2-8-16-22)33(30(37)24-19-11-4-12-20-24)39-32(25)29(36)23-17-9-3-10-18-23/h1-20H
InChIKeyLKNDOWGIHGPPIB-UHFFFAOYSA-N
MW544.65 g/mol
LogP7.40
Rot. Bonds8

About phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone

phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone (PubChem CID 10626363) has the molecular formula C33H20O4S2 and a molecular weight of 544.65 g/mol. Its IUPAC name is phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone.

Molecular Properties

Compound Namephenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone
PubChem CID10626363
Molecular FormulaC33H20O4S2
Molecular Weight544.65 g/mol
Exact Mass544.08
IUPAC Namephenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone
SMILESO=C(c1ccccc1)c1sc(C(=O)c2ccccc2)c(C(=O)c2ccccc2)c(=S)c1C(=O)c1ccccc1
InChIInChI=1S/C33H20O4S2/c34-27(21-13-5-1-6-14-21)25-31(38)26(28(35)22-15-7-2-8-16-22)33(30(37)24-19-11-4-12-20-24)39-32(25)29(36)23-17-9-3-10-18-23/h1-20H
InChIKeyLKNDOWGIHGPPIB-UHFFFAOYSA-N
XLogP7.40
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone?
The IUPAC name of phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone (CID 10626363) is phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone.
What is the SMILES notation for phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone?
The canonical SMILES for phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone is O=C(c1ccccc1)c1sc(C(=O)c2ccccc2)c(C(=O)c2ccccc2)c(=S)c1C(=O)c1ccccc1.
What is the InChIKey of phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone?
The InChIKey is LKNDOWGIHGPPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20O4S2/c34-27(21-13-5-1-6-14-21)25-31(38)26(28(35)22-15-7-2-8-16-22)33(30(37)24-19-11-4-12-20-24)39-32(25)29(36)23-17-9-3-10-18-23/h1-20H.
What are the key properties of phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone?
phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone has a molecular weight of 544.65 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(2,5,6-tribenzoyl-4-sulfanylidenethiopyran-3-yl)methanone is sourced from PubChem (CID 10626363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).