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

C23H14O4S — CID 45104201

IUPAC8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3cccs3)c12
InChIInChI=1S/C23H14O4S/c1-13-12-18(24)27-22-15(13)9-10-16-19(22)20(17-8-5-11-28-17)23(26-16)21(25)14-6-3-2-4-7-14/h2-12H,1H3
InChIKeyAEJHQGDMPLWIRM-UHFFFAOYSA-N
MW386.43 g/mol
LogP5.81
Rot. Bonds3

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

8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one (PubChem CID 45104201) has the molecular formula C23H14O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one
PubChem CID45104201
Molecular FormulaC23H14O4S
Molecular Weight386.43 g/mol
Exact Mass386.06
IUPAC Name8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3cccs3)c12
InChIInChI=1S/C23H14O4S/c1-13-12-18(24)27-22-15(13)9-10-16-19(22)20(17-8-5-11-28-17)23(26-16)21(25)14-6-3-2-4-7-14/h2-12H,1H3
InChIKeyAEJHQGDMPLWIRM-UHFFFAOYSA-N
XLogP5.81
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-thiophen-2-ylfuro[2,3-h]chromen-2-one?
The IUPAC name of 8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one (CID 45104201) is 8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3cccs3)c12.
What is the InChIKey of 8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one?
The InChIKey is AEJHQGDMPLWIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O4S/c1-13-12-18(24)27-22-15(13)9-10-16-19(22)20(17-8-5-11-28-17)23(26-16)21(25)14-6-3-2-4-7-14/h2-12H,1H3.
What are the key properties of 8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one?
8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one has a molecular weight of 386.43 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-4-methyl-9-thiophen-2-ylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 45104201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).