ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate

C16H17BrN2O3S — CID 1291119

IUPACethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESC=C(C)Cn1c(SCC(=O)OCC)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H17BrN2O3S/c1-4-22-14(20)9-23-16-18-13-6-5-11(17)7-12(13)15(21)19(16)8-10(2)3/h5-7H,2,4,8-9H2,1,3H3
InChIKeyNWXGUCUIGNOJHV-UHFFFAOYSA-N
MW397.29 g/mol
LogP3.39
Rot. Bonds6

About ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate

ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate (PubChem CID 1291119) has the molecular formula C16H17BrN2O3S and a molecular weight of 397.29 g/mol. Its IUPAC name is ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate
PubChem CID1291119
Molecular FormulaC16H17BrN2O3S
Molecular Weight397.29 g/mol
Exact Mass396.01
IUPAC Nameethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate
SMILESC=C(C)Cn1c(SCC(=O)OCC)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C16H17BrN2O3S/c1-4-22-14(20)9-23-16-18-13-6-5-11(17)7-12(13)15(21)19(16)8-10(2)3/h5-7H,2,4,8-9H2,1,3H3
InChIKeyNWXGUCUIGNOJHV-UHFFFAOYSA-N
XLogP3.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2978446
2-(6-bromo-4-oxo-2-prop-2-enylsulfanylquinazolin-3-yl)-N,N-dimethylacetamide
CID 177325801
2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 2980769
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 135657295
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1243022
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-prop-2-enylacetamide
CID 18078904
N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6880517
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butylacetamide
CID 18078900
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butan-2-ylacetamide
CID 18078897
6-bromo-3-(2-methoxyethyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 31804431
2-(6-bromo-4-oxo-3-pentylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2499104
6-bromo-3-(2-methoxyethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 32865472

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate (CID 1291119) is ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate is C=C(C)Cn1c(SCC(=O)OCC)nc2ccc(Br)cc2c1=O.
What is the InChIKey of ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
The InChIKey is NWXGUCUIGNOJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3S/c1-4-22-14(20)9-23-16-18-13-6-5-11(17)7-12(13)15(21)19(16)8-10(2)3/h5-7H,2,4,8-9H2,1,3H3.
What are the key properties of ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate?
ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate has a molecular weight of 397.29 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-3-(2-methylprop-2-enyl)-4-oxoquinazolin-2-yl]sulfanylacetate is sourced from PubChem (CID 1291119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).