N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

C22H20N4O5S — CID 2632918

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIInChI=1S/C22H20N4O5S/c1-2-9-26-20(28)15-5-3-4-6-16(15)24-22(26)32-13-19(27)25-21(29)23-14-7-8-17-18(12-14)31-11-10-30-17/h2-8,12H,1,9-11,13H2,(H2,23,25,27,29)
InChIKeyXSXADUIJSXSWNJ-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.79
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (PubChem CID 2632918) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
PubChem CID2632918
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIInChI=1S/C22H20N4O5S/c1-2-9-26-20(28)15-5-3-4-6-16(15)24-22(26)32-13-19(27)25-21(29)23-14-7-8-17-18(12-14)31-11-10-30-17/h2-8,12H,1,9-11,13H2,(H2,23,25,27,29)
InChIKeyXSXADUIJSXSWNJ-UHFFFAOYSA-N
XLogP2.79
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-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

Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2309170
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(6-ethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2514565
N-(9,10-dioxoanthracen-2-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 5202259
N-(4-iodophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 4809677
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 5007961
N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575529
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 41361138
N-(4-ethoxyphenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 980221
N-(3-cyanophenyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2339916
4-methoxy-N-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzamide
CID 16537815
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573026

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide (CID 2632918) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is XSXADUIJSXSWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-2-9-26-20(28)15-5-3-4-6-16(15)24-22(26)32-13-19(27)25-21(29)23-14-7-8-17-18(12-14)31-11-10-30-17/h2-8,12H,1,9-11,13H2,(H2,23,25,27,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 452.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2632918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).