5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid

C23H18Br2O5S2 — CID 161032116

IUPAC5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc2sc(C(=O)[C@@H]3C[C@@H]3C(=O)O)cc2cc1Br.COc1cc2sccc2cc1Br
InChIInChI=1S/C14H11BrO4S.C9H7BrOS/c1-19-10-5-11-6(2-9(10)15)3-12(20-11)13(16)7-4-8(7)14(17)18;1-11-8-5-9-6(2-3-12-9)4-7(8)10/h2-3,5,7-8H,4H2,1H3,(H,17,18);2-5H,1H3/t7-,8+;/m1./s1
InChIKeyTZTHIQTWEVEKST-WLYNEOFISA-N
MW598.33 g/mol
LogP7.25
Rot. Bonds5

About 5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid

5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 161032116) has the molecular formula C23H18Br2O5S2 and a molecular weight of 598.33 g/mol. Its IUPAC name is 5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID161032116
Molecular FormulaC23H18Br2O5S2
Molecular Weight598.33 g/mol
Exact Mass595.90
IUPAC Name5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESCOc1cc2sc(C(=O)[C@@H]3C[C@@H]3C(=O)O)cc2cc1Br.COc1cc2sccc2cc1Br
InChIInChI=1S/C14H11BrO4S.C9H7BrOS/c1-19-10-5-11-6(2-9(10)15)3-12(20-11)13(16)7-4-8(7)14(17)18;1-11-8-5-9-6(2-3-12-9)4-7(8)10/h2-3,5,7-8H,4H2,1H3,(H,17,18);2-5H,1H3/t7-,8+;/m1./s1
InChIKeyTZTHIQTWEVEKST-WLYNEOFISA-N
XLogP7.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.33
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid (CID 161032116) is 5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid is COc1cc2sc(C(=O)[C@@H]3C[C@@H]3C(=O)O)cc2cc1Br.COc1cc2sccc2cc1Br.
What is the InChIKey of 5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is TZTHIQTWEVEKST-WLYNEOFISA-N. The full InChI is InChI=1S/C14H11BrO4S.C9H7BrOS/c1-19-10-5-11-6(2-9(10)15)3-12(20-11)13(16)7-4-8(7)14(17)18;1-11-8-5-9-6(2-3-12-9)4-7(8)10/h2-3,5,7-8H,4H2,1H3,(H,17,18);2-5H,1H3/t7-,8+;/m1./s1.
What are the key properties of 5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid?
5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 598.33 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methoxy-1-benzothiophene;cis-(1S,2R)-2-(5-bromo-6-methoxy-1-benzothiophene-2-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 161032116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).