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

C18H21N3O6S — CID 135500361

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O6S/c1-21(12-8-9-28(25,26)11-12)16(22)10-27-17(23)7-6-15-19-14-5-3-2-4-13(14)18(24)20-15/h2-5,12H,6-11H2,1H3,(H,19,20,24)
InChIKeyNAAMHIZGYNREIQ-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.04
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135500361) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135500361
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O6S/c1-21(12-8-9-28(25,26)11-12)16(22)10-27-17(23)7-6-15-19-14-5-3-2-4-13(14)18(24)20-15/h2-5,12H,6-11H2,1H3,(H,19,20,24)
InChIKeyNAAMHIZGYNREIQ-UHFFFAOYSA-N
XLogP0.04
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(1,1-dioxothiolan-3-yl)-methylamino]-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)-methylamino]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 3253265
[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-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135444191
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135500583
3-(2-Methoxyethyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
CID 4781049
[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
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4008054

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135500361) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is CN(C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is NAAMHIZGYNREIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-21(12-8-9-28(25,26)11-12)16(22)10-27-17(23)7-6-15-19-14-5-3-2-4-13(14)18(24)20-15/h2-5,12H,6-11H2,1H3,(H,19,20,24).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 407.45 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135500361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).