N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

C23H23N3O5S — CID 4008244

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O5S/c27-21(24-11-15-7-8-19-20(10-15)31-14-30-19)13-32-23-25-18-6-2-1-5-17(18)22(28)26(23)12-16-4-3-9-29-16/h1-2,5-8,10,16H,3-4,9,11-14H2,(H,24,27)
InChIKeyJZQBYBFYKNHICU-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.71
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 4008244) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID4008244
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C23H23N3O5S/c27-21(24-11-15-7-8-19-20(10-15)31-14-30-19)13-32-23-25-18-6-2-1-5-17(18)22(28)26(23)12-16-4-3-9-29-16/h1-2,5-8,10,16H,3-4,9,11-14H2,(H,24,27)
InChIKeyJZQBYBFYKNHICU-UHFFFAOYSA-N
XLogP2.71
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (CID 4008244) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2ccccc2c(=O)n1CC1CCCO1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is JZQBYBFYKNHICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c27-21(24-11-15-7-8-19-20(10-15)31-14-30-19)13-32-23-25-18-6-2-1-5-17(18)22(28)26(23)12-16-4-3-9-29-16/h1-2,5-8,10,16H,3-4,9,11-14H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 453.52 g/mol, XLogP of 2.71, 7 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-ylmethyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4008244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).