N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H19N3O5S — CID 660998

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H19N3O5S/c1-30-17-9-7-16(8-10-17)27-23(29)18-4-2-3-5-19(18)26-24(27)33-13-22(28)25-15-6-11-20-21(12-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,25,28)
InChIKeyULWGOENHUPTLHK-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.85
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 660998) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID660998
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H19N3O5S/c1-30-17-9-7-16(8-10-17)27-23(29)18-4-2-3-5-19(18)26-24(27)33-13-22(28)25-15-6-11-20-21(12-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,25,28)
InChIKeyULWGOENHUPTLHK-UHFFFAOYSA-N
XLogP3.85
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-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-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 660998) is N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is ULWGOENHUPTLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-30-17-9-7-16(8-10-17)27-23(29)18-4-2-3-5-19(18)26-24(27)33-13-22(28)25-15-6-11-20-21(12-15)32-14-31-20/h2-12H,13-14H2,1H3,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 461.50 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 660998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).