[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C17H19N3O6S — CID 135444191

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H19N3O6S/c21-15(18-11-7-8-27(24,25)10-11)9-26-16(22)6-5-14-19-13-4-2-1-3-12(13)17(23)20-14/h1-4,11H,5-10H2,(H,18,21)(H,19,20,23)
InChIKeyLEDGJAGDMYMEEY-UHFFFAOYSA-N
MW393.42 g/mol
LogP-0.30
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135444191) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135444191
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H19N3O6S/c21-15(18-11-7-8-27(24,25)10-11)9-26-16(22)6-5-14-19-13-4-2-1-3-12(13)17(23)20-14/h1-4,11H,5-10H2,(H,18,21)(H,19,20,23)
InChIKeyLEDGJAGDMYMEEY-UHFFFAOYSA-N
XLogP-0.30
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate 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-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135697578
N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135735442
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 3931549
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135401281
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135500583
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 2997784
N-(1,1-dioxothiolan-3-yl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 3340400
N-(1,1-dioxothiolan-3-yl)-2-[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 3909311
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5170651
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135510173
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135415501
[2-(benzhydrylamino)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135423194

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135444191) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is LEDGJAGDMYMEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c21-15(18-11-7-8-27(24,25)10-11)9-26-16(22)6-5-14-19-13-4-2-1-3-12(13)17(23)20-14/h1-4,11H,5-10H2,(H,18,21)(H,19,20,23).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 393.42 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135444191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).