methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate

C24H25N3O4S — CID 1155405

IUPACmethyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1
InChIInChI=1S/C24H25N3O4S/c1-31-23(30)16-11-13-17(14-12-16)25-21(28)15-32-24-26-20-10-6-5-9-19(20)22(29)27(24)18-7-3-2-4-8-18/h5-6,9-14,18H,2-4,7-8,15H2,1H3,(H,25,28)
InChIKeyIQKOFZDXEJLGEW-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.42
Rot. Bonds6

About methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate

methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 1155405) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID1155405
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Namemethyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1
InChIInChI=1S/C24H25N3O4S/c1-31-23(30)16-11-13-17(14-12-16)25-21(28)15-32-24-26-20-10-6-5-9-19(20)22(29)27(24)18-7-3-2-4-8-18/h5-6,9-14,18H,2-4,7-8,15H2,1H3,(H,25,28)
InChIKeyIQKOFZDXEJLGEW-UHFFFAOYSA-N
XLogP4.42
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

4-[[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-N-methylbenzamide
CID 27957508
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27328561
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-phenylphenyl)acetamide
CID 46611934
N-(3-acetylphenyl)-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988583
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 8979950
N-(3-acetamidophenyl)-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8980188
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 7988602
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7989252
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7989255
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 126479001
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 7988603
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 112785733

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate (CID 1155405) is methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is IQKOFZDXEJLGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-31-23(30)16-11-13-17(14-12-16)25-21(28)15-32-24-26-20-10-6-5-9-19(20)22(29)27(24)18-7-3-2-4-8-18/h5-6,9-14,18H,2-4,7-8,15H2,1H3,(H,25,28).
What are the key properties of methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate?
methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 451.55 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1155405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).