2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

C19H22BrN3O2S — CID 112785413

IUPAC2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccc(Br)cc2c(=O)n1CCC1=CCCCC1)C(N)=O
InChIInChI=1S/C19H22BrN3O2S/c1-12(17(21)24)26-19-22-16-8-7-14(20)11-15(16)18(25)23(19)10-9-13-5-3-2-4-6-13/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H2,21,24)
InChIKeyHIERLCHSCKJGTI-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.02
Rot. Bonds6

About 2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide

2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 112785413) has the molecular formula C19H22BrN3O2S and a molecular weight of 436.38 g/mol. Its IUPAC name is 2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID112785413
Molecular FormulaC19H22BrN3O2S
Molecular Weight436.38 g/mol
Exact Mass435.06
IUPAC Name2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc2ccc(Br)cc2c(=O)n1CCC1=CCCCC1)C(N)=O
InChIInChI=1S/C19H22BrN3O2S/c1-12(17(21)24)26-19-22-16-8-7-14(20)11-15(16)18(25)23(19)10-9-13-5-3-2-4-6-13/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H2,21,24)
InChIKeyHIERLCHSCKJGTI-UHFFFAOYSA-N
XLogP4.02
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
(2S)-N-carbamoyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2651394
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46621128
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 7582219
(2S)-2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7896203
methyl (2S)-2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylpropanoate
CID 7896376
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 41297643
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 3432906
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 42970539
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 42977108
3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
CID 47051244
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7856966

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of 2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 112785413) is 2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for 2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for 2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is CC(Sc1nc2ccc(Br)cc2c(=O)n1CCC1=CCCCC1)C(N)=O.
What is the InChIKey of 2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is HIERLCHSCKJGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2S/c1-12(17(21)24)26-19-22-16-8-7-14(20)11-15(16)18(25)23(19)10-9-13-5-3-2-4-6-13/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H2,21,24).
What are the key properties of 2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide?
2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 436.38 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 112785413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).