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

C22H27N4O2S+ — CID 7360410

IUPAC3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1N1CC[NH+](CCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C22H26N4O2S/c1-28-20-10-5-4-9-19(20)25-15-13-24(14-16-25)11-6-12-26-21(27)17-7-2-3-8-18(17)23-22(26)29/h2-5,7-10H,6,11-16H2,1H3,(H,23,29)/p+1
InChIKeyXJYDWKVNQIJCJV-UHFFFAOYSA-O
MW411.55 g/mol
LogP1.86
Rot. Bonds6

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

3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 7360410) has the molecular formula C22H27N4O2S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID7360410
Molecular FormulaC22H27N4O2S+
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC Name3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOc1ccccc1N1CC[NH+](CCCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C22H26N4O2S/c1-28-20-10-5-4-9-19(20)25-15-13-24(14-16-25)11-6-12-26-21(27)17-7-2-3-8-18(17)23-22(26)29/h2-5,7-10H,6,11-16H2,1H3,(H,23,29)/p+1
InChIKeyXJYDWKVNQIJCJV-UHFFFAOYSA-O
XLogP1.86
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 7102708
3-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17271636
2-sulfanylidene-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propyl]-1H-quinazolin-4-one
CID 2304312
1-[6-(2,6-dimethoxyphenoxy)hexyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 4536710
bis(2-[4-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]butyl]isoindole-1,3-dione);dibromide;hydrate
CID 139063276
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 18592752
6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 5228102
3-[2-(4-benzylpiperazine-1,4-diium-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 6977828
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43044903
4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)butanamide
CID 4091041

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one (CID 7360410) is 3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one is COc1ccccc1N1CC[NH+](CCCn2c(=S)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is XJYDWKVNQIJCJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4O2S/c1-28-20-10-5-4-9-19(20)25-15-13-24(14-16-25)11-6-12-26-21(27)17-7-2-3-8-18(17)23-22(26)29/h2-5,7-10H,6,11-16H2,1H3,(H,23,29)/p+1.
What are the key properties of 3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one?
3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 411.55 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 7360410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).