(2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid

C13H8BrNO4S — CID 134416892

IUPAC(2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)C3=N[C@H]3C(=O)O)cc2cc1Br
InChIInChI=1S/C13H8BrNO4S/c1-19-7-4-8-5(2-6(7)14)3-9(20-8)12(16)10-11(15-10)13(17)18/h2-4,11H,1H3,(H,17,18)/t11-/m1/s1
InChIKeyTYOCEPDAISKMOD-LLVKDONJSA-N
MW354.18 g/mol
LogP2.76
Rot. Bonds4

About (2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid

(2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid (PubChem CID 134416892) has the molecular formula C13H8BrNO4S and a molecular weight of 354.18 g/mol. Its IUPAC name is (2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid
PubChem CID134416892
Molecular FormulaC13H8BrNO4S
Molecular Weight354.18 g/mol
Exact Mass352.94
IUPAC Name(2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid
SMILESCOc1cc2sc(C(=O)C3=N[C@H]3C(=O)O)cc2cc1Br
InChIInChI=1S/C13H8BrNO4S/c1-19-7-4-8-5(2-6(7)14)3-9(20-8)12(16)10-11(15-10)13(17)18/h2-4,11H,1H3,(H,17,18)/t11-/m1/s1
InChIKeyTYOCEPDAISKMOD-LLVKDONJSA-N
XLogP2.76
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.18
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134391962
5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
CID 161032116
1-(5-bromo-6-methoxy-1-benzothiophen-2-yl)butan-1-one;ethenol
CID 142319738
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
methyl 5-bromo-6-(methoxymethoxy)-1-benzothiophene-2-carboxylate
CID 135380507
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 5-hydroxy-6-methoxy-1-benzothiophene-2-carboxylate
CID 131431329
methyl 5-fluoro-6-methoxy-1-benzothiophene-2-carboxylate
CID 162421029
2-(2-bromo-4,5-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 60926807
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-2-methylsulfinylethanone
CID 45104331
(5,6-dimethoxy-1-benzothiophen-2-yl) hydrogen carbonate
CID 69363349
tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 134395742

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid?
The IUPAC name of (2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid (CID 134416892) is (2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid.
What is the SMILES notation for (2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid?
The canonical SMILES for (2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid is COc1cc2sc(C(=O)C3=N[C@H]3C(=O)O)cc2cc1Br.
What is the InChIKey of (2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid?
The InChIKey is TYOCEPDAISKMOD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H8BrNO4S/c1-19-7-4-8-5(2-6(7)14)3-9(20-8)12(16)10-11(15-10)13(17)18/h2-4,11H,1H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid?
(2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid has a molecular weight of 354.18 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)-2H-azirine-2-carboxylic acid is sourced from PubChem (CID 134416892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).