2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide

C22H22BrN3O2S — CID 46825133

IUPAC2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
SMILESCCCn1c(SC(C(=O)NC2CC2)c2ccccc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C22H22BrN3O2S/c1-2-12-26-21(28)17-13-15(23)8-11-18(17)25-22(26)29-19(14-6-4-3-5-7-14)20(27)24-16-9-10-16/h3-8,11,13,16,19H,2,9-10,12H2,1H3,(H,24,27)
InChIKeyHLFDPJRVALWWMK-UHFFFAOYSA-N
MW472.41 g/mol
LogP4.68
Rot. Bonds7

About 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide

2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide (PubChem CID 46825133) has the molecular formula C22H22BrN3O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide.

Molecular Properties

Compound Name2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
PubChem CID46825133
Molecular FormulaC22H22BrN3O2S
Molecular Weight472.41 g/mol
Exact Mass471.06
IUPAC Name2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
SMILESCCCn1c(SC(C(=O)NC2CC2)c2ccccc2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C22H22BrN3O2S/c1-2-12-26-21(28)17-13-15(23)8-11-18(17)25-22(26)29-19(14-6-4-3-5-7-14)20(27)24-16-9-10-16/h3-8,11,13,16,19H,2,9-10,12H2,1H3,(H,24,27)
InChIKeyHLFDPJRVALWWMK-UHFFFAOYSA-N
XLogP4.68
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46825180
methyl (2S)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoate
CID 7896376
(2S)-N-(methylcarbamoyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-2-phenylacetamide
CID 9329945
N-cyclopropyl-2-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16594395
(2S)-N-cyclopentyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylpropanamide
CID 9329750
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 42984932
6-bromo-3-ethyl-2-(2-morpholin-4-yl-2-oxo-1-phenylethyl)sulfanylquinazolin-4-one
CID 43031860
2-(3-amino-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetic acid
CID 44590762
3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 31649172
(2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 41169247
N-cyclopropyl-2-(4-fluorophenyl)-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 16588555
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 42985121

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide?
The IUPAC name of 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide (CID 46825133) is 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide.
What is the SMILES notation for 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide?
The canonical SMILES for 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide is CCCn1c(SC(C(=O)NC2CC2)c2ccccc2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide?
The InChIKey is HLFDPJRVALWWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2S/c1-2-12-26-21(28)17-13-15(23)8-11-18(17)25-22(26)29-19(14-6-4-3-5-7-14)20(27)24-16-9-10-16/h3-8,11,13,16,19H,2,9-10,12H2,1H3,(H,24,27).
What are the key properties of 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide?
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide has a molecular weight of 472.41 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide is sourced from PubChem (CID 46825133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).