2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one

C22H14N2O3S — CID 135413938

IUPAC2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1cc(CSc2nc3ccccc3c(=O)[nH]2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C22H14N2O3S/c25-19-11-14(20-15-6-2-1-5-13(15)9-10-18(20)27-19)12-28-22-23-17-8-4-3-7-16(17)21(26)24-22/h1-11H,12H2,(H,23,24,26)
InChIKeyUEOSPWBISKGBQR-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.47
Rot. Bonds3

About 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one

2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 135413938) has the molecular formula C22H14N2O3S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one
PubChem CID135413938
Molecular FormulaC22H14N2O3S
Molecular Weight386.43 g/mol
Exact Mass386.07
IUPAC Name2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1cc(CSc2nc3ccccc3c(=O)[nH]2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C22H14N2O3S/c25-19-11-14(20-15-6-2-1-5-13(15)9-10-18(20)27-19)12-28-22-23-17-8-4-3-7-16(17)21(26)24-22/h1-11H,12H2,(H,23,24,26)
InChIKeyUEOSPWBISKGBQR-UHFFFAOYSA-N
XLogP4.47
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one (CID 135413938) is 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one is O=c1cc(CSc2nc3ccccc3c(=O)[nH]2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is UEOSPWBISKGBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3S/c25-19-11-14(20-15-6-2-1-5-13(15)9-10-18(20)27-19)12-28-22-23-17-8-4-3-7-16(17)21(26)24-22/h1-11H,12H2,(H,23,24,26).
What are the key properties of 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one?
2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 386.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135413938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).