4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid

C14H13BrO4S2 — CID 79131887

IUPAC4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCOc1cc(CSc2csc(C(=O)O)c2)c(OC)cc1Br
InChIInChI=1S/C14H13BrO4S2/c1-18-11-5-10(15)12(19-2)3-8(11)6-20-9-4-13(14(16)17)21-7-9/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyBYKCTGJATCSHBR-UHFFFAOYSA-N
MW389.29 g/mol
LogP4.52
Rot. Bonds6

About 4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79131887) has the molecular formula C14H13BrO4S2 and a molecular weight of 389.29 g/mol. Its IUPAC name is 4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79131887
Molecular FormulaC14H13BrO4S2
Molecular Weight389.29 g/mol
Exact Mass387.94
IUPAC Name4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCOc1cc(CSc2csc(C(=O)O)c2)c(OC)cc1Br
InChIInChI=1S/C14H13BrO4S2/c1-18-11-5-10(15)12(19-2)3-8(11)6-20-9-4-13(14(16)17)21-7-9/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyBYKCTGJATCSHBR-UHFFFAOYSA-N
XLogP4.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid (CID 79131887) is 4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid is COc1cc(CSc2csc(C(=O)O)c2)c(OC)cc1Br.
What is the InChIKey of 4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is BYKCTGJATCSHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO4S2/c1-18-11-5-10(15)12(19-2)3-8(11)6-20-9-4-13(14(16)17)21-7-9/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 389.29 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79131887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).