4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

C28H29N3O2S — CID 46351110

IUPAC4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccc(C)c(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC(C)C)cc2)c1
InChIInChI=1S/C28H29N3O2S/c1-18(2)29-26(32)22-13-11-21(12-14-22)16-31-27(33)24-7-5-6-8-25(24)30-28(31)34-17-23-15-19(3)9-10-20(23)4/h5-15,18H,16-17H2,1-4H3,(H,29,32)
InChIKeyZMFHKWSPCPFFQJ-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.49
Rot. Bonds7

About 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 46351110) has the molecular formula C28H29N3O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID46351110
Molecular FormulaC28H29N3O2S
Molecular Weight471.63 g/mol
Exact Mass471.20
IUPAC Name4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1ccc(C)c(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC(C)C)cc2)c1
InChIInChI=1S/C28H29N3O2S/c1-18(2)29-26(32)22-13-11-21(12-14-22)16-31-27(33)24-7-5-6-8-25(24)30-28(31)34-17-23-15-19(3)9-10-20(23)4/h5-15,18H,16-17H2,1-4H3,(H,29,32)
InChIKeyZMFHKWSPCPFFQJ-UHFFFAOYSA-N
XLogP5.49
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide with MolForge

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Related Compounds

3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360976
4-[[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351092
3-benzyl-2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360970
4-[[2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351136
3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360969
4-[[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 46351129
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-pentylquinazolin-4-one
CID 51365508
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
4-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46351230
2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(3-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362139
4-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
CID 46351229
3-benzyl-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
CID 5305561

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 46351110) is 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is Cc1ccc(C)c(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC(C)C)cc2)c1.
What is the InChIKey of 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is ZMFHKWSPCPFFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S/c1-18(2)29-26(32)22-13-11-21(12-14-22)16-31-27(33)24-7-5-6-8-25(24)30-28(31)34-17-23-15-19(3)9-10-20(23)4/h5-15,18H,16-17H2,1-4H3,(H,29,32).
What are the key properties of 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 471.63 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,5-dimethylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 46351110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).