2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one

C20H22N3OS+ — CID 2304312

IUPAC2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCC[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H21N3OS/c24-19-17-8-3-4-9-18(17)21-20(25)23(19)12-5-11-22-13-10-15-6-1-2-7-16(15)14-22/h1-4,6-9H,5,10-14H2,(H,21,25)/p+1
InChIKeyBKBSHKMZYFVOMW-UHFFFAOYSA-O
MW352.48 g/mol
LogP2.09
Rot. Bonds4

About 2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one

2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one (PubChem CID 2304312) has the molecular formula C20H22N3OS+ and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one
PubChem CID2304312
Molecular FormulaC20H22N3OS+
Molecular Weight352.48 g/mol
Exact Mass352.15
IUPAC Name2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one
SMILESO=c1c2ccccc2[nH]c(=S)n1CCC[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H21N3OS/c24-19-17-8-3-4-9-18(17)21-20(25)23(19)12-5-11-22-13-10-15-6-1-2-7-16(15)14-22/h1-4,6-9H,5,10-14H2,(H,21,25)/p+1
InChIKeyBKBSHKMZYFVOMW-UHFFFAOYSA-O
XLogP2.09
TPSA42.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one 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

3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 7360410
3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 7102708
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 6977828
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoate
CID 3441231
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673
6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5228102
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 5115252
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
CID 2405299

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one?
The IUPAC name of 2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one (CID 2304312) is 2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one?
The canonical SMILES for 2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one is O=c1c2ccccc2[nH]c(=S)n1CCC[NH+]1CCc2ccccc2C1.
What is the InChIKey of 2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one?
The InChIKey is BKBSHKMZYFVOMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3OS/c24-19-17-8-3-4-9-18(17)21-20(25)23(19)12-5-11-22-13-10-15-6-1-2-7-16(15)14-22/h1-4,6-9H,5,10-14H2,(H,21,25)/p+1.
What are the key properties of 2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one?
2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one has a molecular weight of 352.48 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one is sourced from PubChem (CID 2304312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).