N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C22H23N3O4S2 — CID 4853063

IUPACN-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCc1ccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H23N3O4S2/c1-2-15-7-9-17(10-8-15)25-21(27)18-5-3-4-6-19(18)24-22(25)30-13-20(26)23-16-11-12-31(28,29)14-16/h3-10,16H,2,11-14H2,1H3,(H,23,26)
InChIKeyORFMLHOTWNCRLA-UHFFFAOYSA-N
MW457.58 g/mol
LogP2.34
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 4853063) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID4853063
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCc1ccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C22H23N3O4S2/c1-2-15-7-9-17(10-8-15)25-21(27)18-5-3-4-6-19(18)24-22(25)30-13-20(26)23-16-11-12-31(28,29)14-16/h3-10,16H,2,11-14H2,1H3,(H,23,26)
InChIKeyORFMLHOTWNCRLA-UHFFFAOYSA-N
XLogP2.34
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 4853063) is N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCc1ccc(-n2c(SCC(=O)NC3CCS(=O)(=O)C3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is ORFMLHOTWNCRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-2-15-7-9-17(10-8-15)25-21(27)18-5-3-4-6-19(18)24-22(25)30-13-20(26)23-16-11-12-31(28,29)14-16/h3-10,16H,2,11-14H2,1H3,(H,23,26).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 457.58 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4853063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).