N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

C24H19N3O4S — CID 1085339

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19N3O4S/c28-22(25-13-16-10-11-20-21(12-16)31-15-30-20)14-32-24-26-19-9-5-4-8-18(19)23(29)27(24)17-6-2-1-3-7-17/h1-12H,13-15H2,(H,25,28)
InChIKeyAGVQYXIXWDQINK-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.52
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (PubChem CID 1085339) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
PubChem CID1085339
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19N3O4S/c28-22(25-13-16-10-11-20-21(12-16)31-15-30-20)14-32-24-26-19-9-5-4-8-18(19)23(29)27(24)17-6-2-1-3-7-17/h1-12H,13-15H2,(H,25,28)
InChIKeyAGVQYXIXWDQINK-UHFFFAOYSA-N
XLogP3.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide (CID 1085339) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is AGVQYXIXWDQINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c28-22(25-13-16-10-11-20-21(12-16)31-15-30-20)14-32-24-26-19-9-5-4-8-18(19)23(29)27(24)17-6-2-1-3-7-17/h1-12H,13-15H2,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 445.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1085339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).