N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide

C16H19N3O4S — CID 135697578

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESCN(C(=O)CCc1nc2ccccc2c(=O)[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O4S/c1-19(11-8-9-24(22,23)10-11)15(20)7-6-14-17-13-5-3-2-4-12(13)16(21)18-14/h2-5,11H,6-10H2,1H3,(H,17,18,21)
InChIKeyAGACLDZIOZHYEO-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.50
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide (PubChem CID 135697578) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
PubChem CID135697578
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESCN(C(=O)CCc1nc2ccccc2c(=O)[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H19N3O4S/c1-19(11-8-9-24(22,23)10-11)15(20)7-6-14-17-13-5-3-2-4-12(13)16(21)18-14/h2-5,11H,6-10H2,1H3,(H,17,18,21)
InChIKeyAGACLDZIOZHYEO-UHFFFAOYSA-N
XLogP0.50
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide (CID 135697578) is N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide is CN(C(=O)CCc1nc2ccccc2c(=O)[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The InChIKey is AGACLDZIOZHYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-19(11-8-9-24(22,23)10-11)15(20)7-6-14-17-13-5-3-2-4-12(13)16(21)18-14/h2-5,11H,6-10H2,1H3,(H,17,18,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide has a molecular weight of 349.41 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide is sourced from PubChem (CID 135697578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).