ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate

C27H31N3O4S — CID 5323147

IUPACethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C27H31N3O4S/c1-2-34-24(31)18-35-27-29-23-11-7-6-10-22(23)26(33)30(27)17-20-12-14-21(15-13-20)25(32)28-16-19-8-4-3-5-9-19/h3-11,20-21H,2,12-18H2,1H3,(H,28,32)
InChIKeyQIWSYRYFQBEWJG-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.17
Rot. Bonds9

About ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate

ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 5323147) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID5323147
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Nameethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C27H31N3O4S/c1-2-34-24(31)18-35-27-29-23-11-7-6-10-22(23)26(33)30(27)17-20-12-14-21(15-13-20)25(32)28-16-19-8-4-3-5-9-19/h3-11,20-21H,2,12-18H2,1H3,(H,28,32)
InChIKeyQIWSYRYFQBEWJG-UHFFFAOYSA-N
XLogP4.17
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323150
N-benzyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323148
4-[[2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 22589687
4-[[2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 51463072
N-[(2-chlorophenyl)methyl]-4-[[2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]cyclohexane-1-carboxamide
CID 5323123
ethyl 2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2618905
2-[3-(cyclobutylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 43298853
4-[[2-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1-carboxamide
CID 98191555
methyl 2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetate
CID 3169105
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
N-[(4-methylphenyl)methyl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515362
ethyl 2-[3-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxoquinazolin-2-yl]sulfanylacetate
CID 11911189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate (CID 5323147) is ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc2ccccc2c(=O)n1CC1CCC(C(=O)NCc2ccccc2)CC1.
What is the InChIKey of ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is QIWSYRYFQBEWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-2-34-24(31)18-35-27-29-23-11-7-6-10-22(23)26(33)30(27)17-20-12-14-21(15-13-20)25(32)28-16-19-8-4-3-5-9-19/h3-11,20-21H,2,12-18H2,1H3,(H,28,32).
What are the key properties of ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate?
ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 493.63 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[4-(benzylcarbamoyl)cyclohexyl]methyl]-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 5323147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).