N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H22ClN3O5S — CID 31191025

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccc(Cl)cc3c(=O)n1CC(C)C)OCO2
InChIInChI=1S/C23H22ClN3O5S/c1-12(2)9-27-22(30)16-6-14(24)4-5-17(16)26-23(27)33-10-21(29)25-18-8-20-19(31-11-32-20)7-15(18)13(3)28/h4-8,12H,9-11H2,1-3H3,(H,25,29)
InChIKeyQZEGHFBFHLNBAS-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.37
Rot. Bonds7

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 31191025) has the molecular formula C23H22ClN3O5S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID31191025
Molecular FormulaC23H22ClN3O5S
Molecular Weight487.97 g/mol
Exact Mass487.10
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccc(Cl)cc3c(=O)n1CC(C)C)OCO2
InChIInChI=1S/C23H22ClN3O5S/c1-12(2)9-27-22(30)16-6-14(24)4-5-17(16)26-23(27)33-10-21(29)25-18-8-20-19(31-11-32-20)7-15(18)13(3)28/h4-8,12H,9-11H2,1-3H3,(H,25,29)
InChIKeyQZEGHFBFHLNBAS-UHFFFAOYSA-N
XLogP4.37
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 16510040
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 16509998
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 52692789
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 31187238
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7691725
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(3-methylbutyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922066
N-(2,5-dichlorophenyl)-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1075082
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 16509983
N-butyl-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7691661
6-chloro-2-ethylsulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 112776292
2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclohexylcarbamoyl)acetamide
CID 16510001
6-chloro-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 7355928

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 31191025) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccc(Cl)cc3c(=O)n1CC(C)C)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is QZEGHFBFHLNBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5S/c1-12(2)9-27-22(30)16-6-14(24)4-5-17(16)26-23(27)33-10-21(29)25-18-8-20-19(31-11-32-20)7-15(18)13(3)28/h4-8,12H,9-11H2,1-3H3,(H,25,29).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 487.97 g/mol, XLogP of 4.37, 7 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-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 31191025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).