6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one

C17H16N2O4S — CID 166385917

IUPAC6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one
SMILESCOc1ccc2ncn(Cc3ccc(S(C)(=O)=O)cc3)c(=O)c2c1
InChIInChI=1S/C17H16N2O4S/c1-23-13-5-8-16-15(9-13)17(20)19(11-18-16)10-12-3-6-14(7-4-12)24(2,21)22/h3-9,11H,10H2,1-2H3
InChIKeyHAFIPJRKQNTHFM-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.86
Rot. Bonds4

About 6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one

6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one (PubChem CID 166385917) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one
PubChem CID166385917
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one
SMILESCOc1ccc2ncn(Cc3ccc(S(C)(=O)=O)cc3)c(=O)c2c1
InChIInChI=1S/C17H16N2O4S/c1-23-13-5-8-16-15(9-13)17(20)19(11-18-16)10-12-3-6-14(7-4-12)24(2,21)22/h3-9,11H,10H2,1-2H3
InChIKeyHAFIPJRKQNTHFM-UHFFFAOYSA-N
XLogP1.86
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-6-methoxyquinazolin-4-one
CID 39796688
6-methoxy-3-[(5-methyl-1H-pyrazol-3-yl)methyl]quinazolin-4-one
CID 39826371
2-hydroxy-N-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-6-yl]acetamide
CID 25158966
3-[(4-methylsulfonylphenyl)methyl]-6-[3-(4-nitrophenyl)prop-1-ynyl]quinazolin-4-one
CID 22482196
4-[[6-[2-(4-methoxyphenyl)acetyl]oxy-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 11988626
7-fluoro-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 118722436
6-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]quinazolin-4-one
CID 39760818
3-(6-methoxy-4-oxoquinazolin-3-yl)propanoic acid
CID 117264158
6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977
4-[[6-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxoquinazolin-3-yl]methyl]benzoic acid
CID 10003513
3-(2,3-dihydro-1H-inden-5-ylmethyl)-7-methoxyquinazolin-4-one
CID 167915221
6-[3-(3-methylphenyl)prop-1-ynyl]-3-[(4-methylsulfonylphenyl)methyl]pyrido[3,4-d]pyrimidin-4-one
CID 22482160

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one (CID 166385917) is 6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one is COc1ccc2ncn(Cc3ccc(S(C)(=O)=O)cc3)c(=O)c2c1.
What is the InChIKey of 6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one?
The InChIKey is HAFIPJRKQNTHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-23-13-5-8-16-15(9-13)17(20)19(11-18-16)10-12-3-6-14(7-4-12)24(2,21)22/h3-9,11H,10H2,1-2H3.
What are the key properties of 6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one?
6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one has a molecular weight of 344.39 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 166385917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).