N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C23H25N3O5S — CID 2120573

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C23H25N3O5S/c1-2-29-11-5-10-26-22(28)17-6-3-4-7-18(17)25-23(26)32-14-21(27)24-13-16-8-9-19-20(12-16)31-15-30-19/h3-4,6-9,12H,2,5,10-11,13-15H2,1H3,(H,24,27)
InChIKeyWYOKRIOLZSKNKH-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.96
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 2120573) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID2120573
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCOCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIInChI=1S/C23H25N3O5S/c1-2-29-11-5-10-26-22(28)17-6-3-4-7-18(17)25-23(26)32-14-21(27)24-13-16-8-9-19-20(12-16)31-15-30-19/h3-4,6-9,12H,2,5,10-11,13-15H2,1H3,(H,24,27)
InChIKeyWYOKRIOLZSKNKH-UHFFFAOYSA-N
XLogP2.96
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 2120573) is N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCOCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is WYOKRIOLZSKNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-2-29-11-5-10-26-22(28)17-6-3-4-7-18(17)25-23(26)32-14-21(27)24-13-16-8-9-19-20(12-16)31-15-30-19/h3-4,6-9,12H,2,5,10-11,13-15H2,1H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 455.54 g/mol, XLogP of 2.96, 10 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-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 2120573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).