diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium

C22H28N3OS2+ — CID 23828108

IUPACdiethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium
SMILESCC[N+](C)(CC)CCSc1nc2ccccc2c(=S)n1-c1ccc(OC)cc1
InChIInChI=1S/C22H28N3OS2/c1-5-25(3,6-2)15-16-28-22-23-20-10-8-7-9-19(20)21(27)24(22)17-11-13-18(26-4)14-12-17/h7-14H,5-6,15-16H2,1-4H3/q+1
InChIKeyRLVHJXGXTMHJBI-UHFFFAOYSA-N
MW414.62 g/mol
LogP5.34
Rot. Bonds8

About diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium

diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium (PubChem CID 23828108) has the molecular formula C22H28N3OS2+ and a molecular weight of 414.62 g/mol. Its IUPAC name is diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium.

Molecular Properties

Compound Namediethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium
PubChem CID23828108
Molecular FormulaC22H28N3OS2+
Molecular Weight414.62 g/mol
Exact Mass414.17
IUPAC Namediethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium
SMILESCC[N+](C)(CC)CCSc1nc2ccccc2c(=S)n1-c1ccc(OC)cc1
InChIInChI=1S/C22H28N3OS2/c1-5-25(3,6-2)15-16-28-22-23-20-10-8-7-9-19(20)21(27)24(22)17-11-13-18(26-4)14-12-17/h7-14H,5-6,15-16H2,1-4H3/q+1
InChIKeyRLVHJXGXTMHJBI-UHFFFAOYSA-N
XLogP5.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium 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 diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium?
The IUPAC name of diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium (CID 23828108) is diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium.
What is the SMILES notation for diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium?
The canonical SMILES for diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium is CC[N+](C)(CC)CCSc1nc2ccccc2c(=S)n1-c1ccc(OC)cc1.
What is the InChIKey of diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium?
The InChIKey is RLVHJXGXTMHJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3OS2/c1-5-25(3,6-2)15-16-28-22-23-20-10-8-7-9-19(20)21(27)24(22)17-11-13-18(26-4)14-12-17/h7-14H,5-6,15-16H2,1-4H3/q+1.
What are the key properties of diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium?
diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium has a molecular weight of 414.62 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[3-(4-methoxyphenyl)-4-sulfanylidenequinazolin-2-yl]sulfanylethyl]-methylazanium is sourced from PubChem (CID 23828108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).