2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide

C21H22BrN3O2S — CID 2980769

IUPAC2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H22BrN3O2S/c1-3-24(4-2)19(26)14-28-21-23-18-11-10-16(22)12-17(18)20(27)25(21)13-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3
InChIKeyLCCFQVCPNZTARA-UHFFFAOYSA-N
MW460.40 g/mol
LogP4.17
Rot. Bonds7

About 2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide

2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide (PubChem CID 2980769) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
PubChem CID2980769
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Name2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C21H22BrN3O2S/c1-3-24(4-2)19(26)14-28-21-23-18-11-10-16(22)12-17(18)20(27)25(21)13-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3
InChIKeyLCCFQVCPNZTARA-UHFFFAOYSA-N
XLogP4.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 1155414
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
N-cyclopropyl-4-[[2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 4118053
N,N-diethyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1432178
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-(2-methylphenyl)acetamide
CID 55468227
2-[[7-(1,3-benzodioxol-5-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N,N-diethylacetamide
CID 3244143
N,N-diethyl-2-[[7-[(4-methoxyphenyl)methyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]acetamide
CID 4088092
2-[6-bromo-3-[(2R)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-ethyl-N-(4-fluorophenyl)acetamide
CID 41179914
ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 1291119
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 55468566
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N,N-diethylacetamide
CID 1470365
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42984932

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide (CID 2980769) is 2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide?
The InChIKey is LCCFQVCPNZTARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-3-24(4-2)19(26)14-28-21-23-18-11-10-16(22)12-17(18)20(27)25(21)13-15-8-6-5-7-9-15/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide?
2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide has a molecular weight of 460.40 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 2980769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).