2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium

C20H30BrN4O2S+ — CID 5111169

IUPAC2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C20H29BrN4O2S/c1-3-24(4-2)13-11-22-18(26)8-6-5-7-12-25-19(27)16-14-15(21)9-10-17(16)23-20(25)28/h9-10,14H,3-8,11-13H2,1-2H3,(H,22,26)(H,23,28)/p+1
InChIKeyOOZVTRWDNBUWCF-UHFFFAOYSA-O
MW470.46 g/mol
LogP2.42
Rot. Bonds11

About 2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium

2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium (PubChem CID 5111169) has the molecular formula C20H30BrN4O2S+ and a molecular weight of 470.46 g/mol. Its IUPAC name is 2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium
PubChem CID5111169
Molecular FormulaC20H30BrN4O2S+
Molecular Weight470.46 g/mol
Exact Mass469.13
IUPAC Name2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=O)CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIInChI=1S/C20H29BrN4O2S/c1-3-24(4-2)13-11-22-18(26)8-6-5-7-12-25-19(27)16-14-15(21)9-10-17(16)23-20(25)28/h9-10,14H,3-8,11-13H2,1-2H3,(H,22,26)(H,23,28)/p+1
InChIKeyOOZVTRWDNBUWCF-UHFFFAOYSA-O
XLogP2.42
TPSA71.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium?
The IUPAC name of 2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium (CID 5111169) is 2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium.
What is the SMILES notation for 2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium?
The canonical SMILES for 2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium is CC[NH+](CC)CCNC(=O)CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O.
What is the InChIKey of 2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium?
The InChIKey is OOZVTRWDNBUWCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H29BrN4O2S/c1-3-24(4-2)13-11-22-18(26)8-6-5-7-12-25-19(27)16-14-15(21)9-10-17(16)23-20(25)28/h9-10,14H,3-8,11-13H2,1-2H3,(H,22,26)(H,23,28)/p+1.
What are the key properties of 2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium?
2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium has a molecular weight of 470.46 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium is sourced from PubChem (CID 5111169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).