6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide

C20H29BrN4O2S — CID 5111170

IUPAC6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide
SMILESCCN(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)
InChIKeyOOZVTRWDNBUWCF-UHFFFAOYSA-N
MW469.45 g/mol
LogP3.84
Rot. Bonds11

About 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide

6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide (PubChem CID 5111170) has the molecular formula C20H29BrN4O2S and a molecular weight of 469.45 g/mol. Its IUPAC name is 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide.

Molecular Properties

Compound Name6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide
PubChem CID5111170
Molecular FormulaC20H29BrN4O2S
Molecular Weight469.45 g/mol
Exact Mass468.12
IUPAC Name6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide
SMILESCCN(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)
InChIKeyOOZVTRWDNBUWCF-UHFFFAOYSA-N
XLogP3.84
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide with MolForge

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Related Compounds

2-[6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoylamino]ethyl-diethylazanium
CID 5111169
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(3-methylbutyl)hexanamide
CID 4302416
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[(4-methylphenyl)methyl]hexanamide
CID 4601863
N-benzyl-4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3367901
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(pyridin-2-ylmethyl)hexanamide
CID 5059985
N-nonyl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43052246
4-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-(4-methylcyclohexyl)butanamide
CID 4225067
N,3-bis[2-(diethylamino)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5078345
4-(6-bromo-2,4-dioxo-1H-quinazolin-3-yl)-N-(3-methylbutyl)butanamide
CID 3244789
N-butyl-6-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)hexanamide
CID 5206475
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 78820641
N-benzyl-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanamide
CID 3509459

Frequently Asked Questions

What is the IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide?
The IUPAC name of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide (CID 5111170) is 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide.
What is the SMILES notation for 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide?
The canonical SMILES for 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide is CCN(CC)CCNC(=O)CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O.
What is the InChIKey of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide?
The InChIKey is OOZVTRWDNBUWCF-UHFFFAOYSA-N. 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).
What are the key properties of 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide?
6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide has a molecular weight of 469.45 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-N-[2-(diethylamino)ethyl]hexanamide is sourced from PubChem (CID 5111170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).