2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide

C28H29N3O2S — CID 16531959

IUPAC2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C28H29N3O2S/c1-16-13-19(4)25(20(5)14-16)30-26(32)21(6)34-28-29-24-10-8-7-9-23(24)27(33)31(28)22-12-11-17(2)18(3)15-22/h7-15,21H,1-6H3,(H,30,32)
InChIKeyLHUIOHOJRZUTBB-UHFFFAOYSA-N
MW471.63 g/mol
LogP6.05
Rot. Bonds5

About 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide (PubChem CID 16531959) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
PubChem CID16531959
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC Name2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C28H29N3O2S/c1-16-13-19(4)25(20(5)14-16)30-26(32)21(6)34-28-29-24-10-8-7-9-23(24)27(33)31(28)22-12-11-17(2)18(3)15-22/h7-15,21H,1-6H3,(H,30,32)
InChIKeyLHUIOHOJRZUTBB-UHFFFAOYSA-N
XLogP6.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46617387
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
(2S)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419965
N-(2,3-dichlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531873
(2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631681
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
N-(2,5-dimethylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743285
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55475510
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)propanamide
CID 46617294
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide
CID 23820523
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide (CID 16531959) is 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(NC(=O)C(C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)c(C)c1.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is LHUIOHOJRZUTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-16-13-19(4)25(20(5)14-16)30-26(32)21(6)34-28-29-24-10-8-7-9-23(24)27(33)31(28)22-12-11-17(2)18(3)15-22/h7-15,21H,1-6H3,(H,30,32).
What are the key properties of 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide?
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 471.63 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 16531959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).