methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate

C26H27N3O5S — CID 46284165

IUPACmethyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C26H27N3O5S/c1-34-23(31)14-20(30)16-35-26-28-22-13-18(24(32)27-19-9-5-6-10-19)11-12-21(22)25(33)29(26)15-17-7-3-2-4-8-17/h2-4,7-8,11-13,19H,5-6,9-10,14-16H2,1H3,(H,27,32)
InChIKeyKVWOUCVUUXYRCO-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.34
Rot. Bonds9

About methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate

methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate (PubChem CID 46284165) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
PubChem CID46284165
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Namemethyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C26H27N3O5S/c1-34-23(31)14-20(30)16-35-26-28-22-13-18(24(32)27-19-9-5-6-10-19)11-12-21(22)25(33)29(26)15-17-7-3-2-4-8-17/h2-4,7-8,11-13,19H,5-6,9-10,14-16H2,1H3,(H,27,32)
InChIKeyKVWOUCVUUXYRCO-UHFFFAOYSA-N
XLogP3.34
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate with MolForge

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Related Compounds

3-benzyl-N-cyclopentyl-2-(diethylamino)-4-oxoquinazoline-7-carboxamide
CID 53052510
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-cyclopentyl-3-[(4-methylphenyl)methyl]-4-oxoquinazoline-7-carboxamide
CID 46284504
N-cyclopentyl-4-[[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351188
methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate
CID 92707017
3-benzyl-2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46284152
N-cyclopentyl-4-[[2-[2-(3-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351206
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253
N-cyclopropyl-4-[[2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351176
N-cyclopentyl-4-[[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46351201
3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360976
3-benzyl-2-[(3-chlorophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360969
4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-cyclopentylbenzamide
CID 46351211

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate?
The IUPAC name of methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate (CID 46284165) is methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate is COC(=O)CC(=O)CSc1nc2cc(C(=O)NC3CCCC3)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate?
The InChIKey is KVWOUCVUUXYRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-34-23(31)14-20(30)16-35-26-28-22-13-18(24(32)27-19-9-5-6-10-19)11-12-21(22)25(33)29(26)15-17-7-3-2-4-8-17/h2-4,7-8,11-13,19H,5-6,9-10,14-16H2,1H3,(H,27,32).
What are the key properties of methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate?
methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate has a molecular weight of 493.59 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-benzyl-7-(cyclopentylcarbamoyl)-4-oxoquinazolin-2-yl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 46284165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).