3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide

C29H35N3O3S — CID 23826431

IUPAC3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2ccc3c(=O)n(C4CCCCC4)c(SCC(=O)C(C)(C)C)nc3c2)c1
InChIInChI=1S/C29H35N3O3S/c1-18-13-19(2)15-21(14-18)30-26(34)20-11-12-23-24(16-20)31-28(36-17-25(33)29(3,4)5)32(27(23)35)22-9-7-6-8-10-22/h11-16,22H,6-10,17H2,1-5H3,(H,30,34)
InChIKeyFLMSWNAUQNNIEB-UHFFFAOYSA-N
MW505.68 g/mol
LogP6.48
Rot. Bonds6

About 3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide

3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide (PubChem CID 23826431) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is 3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
PubChem CID23826431
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2ccc3c(=O)n(C4CCCCC4)c(SCC(=O)C(C)(C)C)nc3c2)c1
InChIInChI=1S/C29H35N3O3S/c1-18-13-19(2)15-21(14-18)30-26(34)20-11-12-23-24(16-20)31-28(36-17-25(33)29(3,4)5)32(27(23)35)22-9-7-6-8-10-22/h11-16,22H,6-10,17H2,1-5H3,(H,30,34)
InChIKeyFLMSWNAUQNNIEB-UHFFFAOYSA-N
XLogP6.48
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide with MolForge

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Related Compounds

N-[(3-chlorophenyl)methyl]-3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxoquinazoline-7-carboxamide
CID 22333599
N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide
CID 22333625
7-chloro-3-cyclohexyl-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2531783
2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 2418977
4-[[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-N-methylbenzamide
CID 27957508
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 112785733
methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1155405
2-(7-chloro-3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 24596557
2-(cyanomethylsulfanyl)-N-cyclopentyl-3-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide
CID 27476464
N-(3-acetylphenyl)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988583
2-(7-chloro-3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2662815
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 126479001

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide?
The IUPAC name of 3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide (CID 23826431) is 3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide.
What is the SMILES notation for 3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide?
The canonical SMILES for 3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide is Cc1cc(C)cc(NC(=O)c2ccc3c(=O)n(C4CCCCC4)c(SCC(=O)C(C)(C)C)nc3c2)c1.
What is the InChIKey of 3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide?
The InChIKey is FLMSWNAUQNNIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-18-13-19(2)15-21(14-18)30-26(34)20-11-12-23-24(16-20)31-28(36-17-25(33)29(3,4)5)32(27(23)35)22-9-7-6-8-10-22/h11-16,22H,6-10,17H2,1-5H3,(H,30,34).
What are the key properties of 3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide?
3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide has a molecular weight of 505.68 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-N-(3,5-dimethylphenyl)-4-oxoquinazoline-7-carboxamide is sourced from PubChem (CID 23826431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).