N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide

C20H17N3O5S — CID 31187238

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccccc3c(=O)n1C)OCO2
InChIInChI=1S/C20H17N3O5S/c1-11(24)13-7-16-17(28-10-27-16)8-15(13)21-18(25)9-29-20-22-14-6-4-3-5-12(14)19(26)23(20)2/h3-8H,9-10H2,1-2H3,(H,21,25)
InChIKeyIRYUPZQEXSQBKD-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.60
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide (PubChem CID 31187238) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
PubChem CID31187238
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccccc3c(=O)n1C)OCO2
InChIInChI=1S/C20H17N3O5S/c1-11(24)13-7-16-17(28-10-27-16)8-15(13)21-18(25)9-29-20-22-14-6-4-3-5-12(14)19(26)23(20)2/h3-8H,9-10H2,1-2H3,(H,21,25)
InChIKeyIRYUPZQEXSQBKD-UHFFFAOYSA-N
XLogP2.60
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917161
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 31191025
N-(2,6-diethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7421338
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
N-(4-fluoro-2-methylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 46925055
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
CID 7784900
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922066
N-(3-hydroxyphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 864135
N-ethyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3895819
N-(9,10-dioxoanthracen-2-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 4264727

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide (CID 31187238) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide is CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccccc3c(=O)n1C)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
The InChIKey is IRYUPZQEXSQBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-11(24)13-7-16-17(28-10-27-16)8-15(13)21-18(25)9-29-20-22-14-6-4-3-5-12(14)19(26)23(20)2/h3-8H,9-10H2,1-2H3,(H,21,25).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide has a molecular weight of 411.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 31187238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).