6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one

C25H18N2O2S — CID 4749995

IUPAC6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one
SMILESCc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c4ccccc4n3)c2c1
InChIInChI=1S/C25H18N2O2S/c1-16-11-12-22-20(13-16)18(14-23(28)29-22)15-30-25-26-21-10-6-5-9-19(21)24(27-25)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyBAUZVVLOCNBQGR-UHFFFAOYSA-N
MW410.50 g/mol
LogP6.00
Rot. Bonds4

About 6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one

6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one (PubChem CID 4749995) has the molecular formula C25H18N2O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one
PubChem CID4749995
Molecular FormulaC25H18N2O2S
Molecular Weight410.50 g/mol
Exact Mass410.11
IUPAC Name6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one
SMILESCc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c4ccccc4n3)c2c1
InChIInChI=1S/C25H18N2O2S/c1-16-11-12-22-20(13-16)18(14-23(28)29-22)15-30-25-26-21-10-6-5-9-19(21)24(27-25)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyBAUZVVLOCNBQGR-UHFFFAOYSA-N
XLogP6.00
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 56.00
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 6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one (CID 4749995) is 6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one is Cc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c4ccccc4n3)c2c1.
What is the InChIKey of 6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is BAUZVVLOCNBQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2S/c1-16-11-12-22-20(13-16)18(14-23(28)29-22)15-30-25-26-21-10-6-5-9-19(21)24(27-25)17-7-3-2-4-8-17/h2-14H,15H2,1H3.
What are the key properties of 6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one?
6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 410.50 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(4-phenylquinazolin-2-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 4749995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).