2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C16H18BrN3O4S — CID 2998405

IUPAC2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)COc1ncnc2ccc(Br)cc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18BrN3O4S/c1-2-20(12-5-6-25(22,23)9-12)15(21)8-24-16-13-7-11(17)3-4-14(13)18-10-19-16/h3-4,7,10,12H,2,5-6,8-9H2,1H3
InChIKeyIHURHSKNNJOPSX-UHFFFAOYSA-N
MW428.31 g/mol
LogP1.81
Rot. Bonds5

About 2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 2998405) has the molecular formula C16H18BrN3O4S and a molecular weight of 428.31 g/mol. Its IUPAC name is 2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID2998405
Molecular FormulaC16H18BrN3O4S
Molecular Weight428.31 g/mol
Exact Mass427.02
IUPAC Name2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)COc1ncnc2ccc(Br)cc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18BrN3O4S/c1-2-20(12-5-6-25(22,23)9-12)15(21)8-24-16-13-7-11(17)3-4-14(13)18-10-19-16/h3-4,7,10,12H,2,5-6,8-9H2,1H3
InChIKeyIHURHSKNNJOPSX-UHFFFAOYSA-N
XLogP1.81
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2608587
2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16528139
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 6-bromo-2-phenylquinoline-4-carboxylate
CID 4038913
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2637989
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-quinolin-6-yloxyacetamide
CID 112978632
3-(6-bromo-4-oxoquinazolin-3-yl)-N-butyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 55509697
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-naphthalen-1-yloxyacetamide
CID 7851016
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
CID 51515598
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 8008408

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 2998405) is 2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)COc1ncnc2ccc(Br)cc12)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is IHURHSKNNJOPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4S/c1-2-20(12-5-6-25(22,23)9-12)15(21)8-24-16-13-7-11(17)3-4-14(13)18-10-19-16/h3-4,7,10,12H,2,5-6,8-9H2,1H3.
What are the key properties of 2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 428.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 2998405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).