2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide

C26H23N3O4S — CID 51366873

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C26H23N3O4S/c1-16-6-5-9-20(17(16)2)27-24(30)14-34-26-28-21-8-4-3-7-19(21)25(31)29(26)13-18-10-11-22-23(12-18)33-15-32-22/h3-12H,13-15H2,1-2H3,(H,27,30)
InChIKeyOQQFIQWEFDXJCI-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.52
Rot. Bonds6

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide (PubChem CID 51366873) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
PubChem CID51366873
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C26H23N3O4S/c1-16-6-5-9-20(17(16)2)27-24(30)14-34-26-28-21-8-4-3-7-19(21)25(31)29(26)13-18-10-11-22-23(12-18)33-15-32-22/h3-12H,13-15H2,1-2H3,(H,27,30)
InChIKeyOQQFIQWEFDXJCI-UHFFFAOYSA-N
XLogP4.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide with MolForge

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Related Compounds

2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 51366847
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 17285156
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluoro-4-methoxyphenyl)acetamide
CID 51366882
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 51366834
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(3-methylphenyl)acetamide
CID 4112665
2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 46786885
N-(2,3-dimethylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1176544
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methylsulfanyl]quinazolin-4-one
CID 5198802
2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578976
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575554
3-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylsulfanyl]quinazolin-4-one
CID 4596521

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide (CID 51366873) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is OQQFIQWEFDXJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-16-6-5-9-20(17(16)2)27-24(30)14-34-26-28-21-8-4-3-7-19(21)25(31)29(26)13-18-10-11-22-23(12-18)33-15-32-22/h3-12H,13-15H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 473.55 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 51366873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).