3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one

C23H23N3O2S — CID 7629175

IUPAC3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
SMILESCC[C@@H](C)c1ccc(-n2c(SCc3cc(C)on3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H23N3O2S/c1-4-15(2)17-9-11-19(12-10-17)26-22(27)20-7-5-6-8-21(20)24-23(26)29-14-18-13-16(3)28-25-18/h5-13,15H,4,14H2,1-3H3/t15-/m1/s1
InChIKeyDOYBUULFSGZMES-OAHLLOKOSA-N
MW405.52 g/mol
LogP5.49
Rot. Bonds6

About 3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one

3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 7629175) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
PubChem CID7629175
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
SMILESCC[C@@H](C)c1ccc(-n2c(SCc3cc(C)on3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C23H23N3O2S/c1-4-15(2)17-9-11-19(12-10-17)26-22(27)20-7-5-6-8-21(20)24-23(26)29-14-18-13-16(3)28-25-18/h5-13,15H,4,14H2,1-3H3/t15-/m1/s1
InChIKeyDOYBUULFSGZMES-OAHLLOKOSA-N
XLogP5.49
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
CID 4253650
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[(1S)-1-phenylethyl]quinazolin-4-one
CID 8951967
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 8945326
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 9491409
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 5213988
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2580849
2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 7907724
3-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 18147414
3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3917362
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46526601
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-one
CID 26919048
2-[(4-methyl-2-pyridinyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 14575169

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one (CID 7629175) is 3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one is CC[C@@H](C)c1ccc(-n2c(SCc3cc(C)on3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is DOYBUULFSGZMES-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-4-15(2)17-9-11-19(12-10-17)26-22(27)20-7-5-6-8-21(20)24-23(26)29-14-18-13-16(3)28-25-18/h5-13,15H,4,14H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one?
3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 405.52 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 7629175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).