2,3,5,6-tetrabenzoylthiopyran-4-one

C33H20O5S — CID 10626005

IUPAC2,3,5,6-tetrabenzoylthiopyran-4-one
SMILESO=C(c1ccccc1)c1sc(C(=O)c2ccccc2)c(C(=O)c2ccccc2)c(=O)c1C(=O)c1ccccc1
InChIInChI=1S/C33H20O5S/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
InChIKeyHMXRNDFTWCMYHF-UHFFFAOYSA-N
MW528.59 g/mol
LogP6.03
Rot. Bonds8

About 2,3,5,6-tetrabenzoylthiopyran-4-one

2,3,5,6-tetrabenzoylthiopyran-4-one (PubChem CID 10626005) has the molecular formula C33H20O5S and a molecular weight of 528.59 g/mol. Its IUPAC name is 2,3,5,6-tetrabenzoylthiopyran-4-one.

Molecular Properties

Compound Name2,3,5,6-tetrabenzoylthiopyran-4-one
PubChem CID10626005
Molecular FormulaC33H20O5S
Molecular Weight528.59 g/mol
Exact Mass528.10
IUPAC Name2,3,5,6-tetrabenzoylthiopyran-4-one
SMILESO=C(c1ccccc1)c1sc(C(=O)c2ccccc2)c(C(=O)c2ccccc2)c(=O)c1C(=O)c1ccccc1
InChIInChI=1S/C33H20O5S/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
InChIKeyHMXRNDFTWCMYHF-UHFFFAOYSA-N
XLogP6.03
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrabenzoylthiopyran-4-one?
The IUPAC name of 2,3,5,6-tetrabenzoylthiopyran-4-one (CID 10626005) is 2,3,5,6-tetrabenzoylthiopyran-4-one.
What is the SMILES notation for 2,3,5,6-tetrabenzoylthiopyran-4-one?
The canonical SMILES for 2,3,5,6-tetrabenzoylthiopyran-4-one is O=C(c1ccccc1)c1sc(C(=O)c2ccccc2)c(C(=O)c2ccccc2)c(=O)c1C(=O)c1ccccc1.
What is the InChIKey of 2,3,5,6-tetrabenzoylthiopyran-4-one?
The InChIKey is HMXRNDFTWCMYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20O5S/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 2,3,5,6-tetrabenzoylthiopyran-4-one?
2,3,5,6-tetrabenzoylthiopyran-4-one has a molecular weight of 528.59 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrabenzoylthiopyran-4-one is sourced from PubChem (CID 10626005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).