3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one

C26H20N2O3S — CID 5033837

IUPAC3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccc2c(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C26H20N2O3S/c1-17-11-12-20-19(14-24(29)31-23(20)13-17)16-32-26-27-22-10-6-5-9-21(22)25(30)28(26)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKeyCVSAIYZSYOCBJW-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.15
Rot. Bonds5

About 3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one

3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 5033837) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID5033837
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC Name3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCc1ccc2c(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C26H20N2O3S/c1-17-11-12-20-19(14-24(29)31-23(20)13-17)16-32-26-27-22-10-6-5-9-21(22)25(30)28(26)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3
InChIKeyCVSAIYZSYOCBJW-UHFFFAOYSA-N
XLogP5.15
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 16510488
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
4-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 2472951
7-methyl-4-[(2-methylquinazolin-4-yl)sulfanylmethyl]chromen-2-one
CID 7210001
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 31197062
3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3626091
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 18098591
3-benzyl-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 4802322
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one (CID 5033837) is 3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one is Cc1ccc2c(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is CVSAIYZSYOCBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-17-11-12-20-19(14-24(29)31-23(20)13-17)16-32-26-27-22-10-6-5-9-21(22)25(30)28(26)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3.
What are the key properties of 3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one?
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 440.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 5033837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).