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

C29H20N2O3S — CID 3917388

IUPAC3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccccc1-n1c(SCc2cc(=O)oc3ccc4ccccc4c23)nc2ccccc2c1=O
InChIInChI=1S/C29H20N2O3S/c1-18-8-2-7-13-24(18)31-28(33)22-11-5-6-12-23(22)30-29(31)35-17-20-16-26(32)34-25-15-14-19-9-3-4-10-21(19)27(20)25/h2-16H,17H2,1H3
InChIKeyRXGIDFHTLDWHOZ-UHFFFAOYSA-N
MW476.56 g/mol
LogP6.25
Rot. Bonds4

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

3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 3917388) has the molecular formula C29H20N2O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
PubChem CID3917388
Molecular FormulaC29H20N2O3S
Molecular Weight476.56 g/mol
Exact Mass476.12
IUPAC Name3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccccc1-n1c(SCc2cc(=O)oc3ccc4ccccc4c23)nc2ccccc2c1=O
InChIInChI=1S/C29H20N2O3S/c1-18-8-2-7-13-24(18)31-28(33)22-11-5-6-12-23(22)30-29(31)35-17-20-16-26(32)34-25-15-14-19-9-3-4-10-21(19)27(20)25/h2-16H,17H2,1H3
InChIKeyRXGIDFHTLDWHOZ-UHFFFAOYSA-N
XLogP6.25
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one
CID 3966671
7-methyl-3-(2-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 20994803
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-(2-methylphenyl)quinazolin-4-one
CID 3492101
3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3626091
3-(2-methylphenyl)-2-(2-methylsulfanylethylsulfanyl)quinazolin-4-one
CID 8873721
3-(2-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)quinazolin-4-one
CID 51142904
7-hydroxy-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 40550075
N-[4-[[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16532498
3-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18085424
1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7661528
3-(2,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 43811736

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one (CID 3917388) is 3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one is Cc1ccccc1-n1c(SCc2cc(=O)oc3ccc4ccccc4c23)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is RXGIDFHTLDWHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O3S/c1-18-8-2-7-13-24(18)31-28(33)22-11-5-6-12-23(22)30-29(31)35-17-20-16-26(32)34-25-15-14-19-9-3-4-10-21(19)27(20)25/h2-16H,17H2,1H3.
What are the key properties of 3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one?
3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 476.56 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 3917388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).