N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide

C17H13N3O3S — CID 2141556

IUPACN-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide
SMILESO=C(CSc1nncc2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O3S/c21-16(19-12-5-6-14-15(7-12)23-10-22-14)9-24-17-13-4-2-1-3-11(13)8-18-20-17/h1-8H,9-10H2,(H,19,21)
InChIKeyKGHCPXPKOLMXBW-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.09
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide (PubChem CID 2141556) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide
PubChem CID2141556
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide
SMILESO=C(CSc1nncc2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H13N3O3S/c21-16(19-12-5-6-14-15(7-12)23-10-22-14)9-24-17-13-4-2-1-3-11(13)8-18-20-17/h1-8H,9-10H2,(H,19,21)
InChIKeyKGHCPXPKOLMXBW-UHFFFAOYSA-N
XLogP3.09
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide 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-yl)-2-phthalazin-1-ylsulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide (CID 2141556) is N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide is O=C(CSc1nncc2ccccc12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide?
The InChIKey is KGHCPXPKOLMXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-16(19-12-5-6-14-15(7-12)23-10-22-14)9-24-17-13-4-2-1-3-11(13)8-18-20-17/h1-8H,9-10H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide has a molecular weight of 339.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-phthalazin-1-ylsulfanylacetamide is sourced from PubChem (CID 2141556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).