8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one

C25H16O3S — CID 44554222

IUPAC8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1sc(C(=O)c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C25H16O3S/c1-15-14-20(26)28-24-18(15)12-13-19-22(24)21(16-8-4-2-5-9-16)25(29-19)23(27)17-10-6-3-7-11-17/h2-14H,1H3
InChIKeyNWPJNMHOHZPOIR-UHFFFAOYSA-N
MW396.47 g/mol
LogP6.21
Rot. Bonds3

About 8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one

8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one (PubChem CID 44554222) has the molecular formula C25H16O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one
PubChem CID44554222
Molecular FormulaC25H16O3S
Molecular Weight396.47 g/mol
Exact Mass396.08
IUPAC Name8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1sc(C(=O)c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C25H16O3S/c1-15-14-20(26)28-24-18(15)12-13-19-22(24)21(16-8-4-2-5-9-16)25(29-19)23(27)17-10-6-3-7-11-17/h2-14H,1H3
InChIKeyNWPJNMHOHZPOIR-UHFFFAOYSA-N
XLogP6.21
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one?
The IUPAC name of 8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one (CID 44554222) is 8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one.
What is the SMILES notation for 8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one?
The canonical SMILES for 8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1sc(C(=O)c3ccccc3)c(-c3ccccc3)c12.
What is the InChIKey of 8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one?
The InChIKey is NWPJNMHOHZPOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O3S/c1-15-14-20(26)28-24-18(15)12-13-19-22(24)21(16-8-4-2-5-9-16)25(29-19)23(27)17-10-6-3-7-11-17/h2-14H,1H3.
What are the key properties of 8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one?
8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one has a molecular weight of 396.47 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-4-methyl-9-phenylthieno[2,3-h]chromen-2-one is sourced from PubChem (CID 44554222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).