2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid

C14H13BrO3S — CID 59700975

IUPAC2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid
SMILESCOc1ccc(Br)cc1CCc1sccc1C(=O)O
InChIInChI=1S/C14H13BrO3S/c1-18-12-4-3-10(15)8-9(12)2-5-13-11(14(16)17)6-7-19-13/h3-4,6-8H,2,5H2,1H3,(H,16,17)
InChIKeyHMWDIDUIFHMXNV-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.00
Rot. Bonds5

About 2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid

2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid (PubChem CID 59700975) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid
PubChem CID59700975
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Name2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid
SMILESCOc1ccc(Br)cc1CCc1sccc1C(=O)O
InChIInChI=1S/C14H13BrO3S/c1-18-12-4-3-10(15)8-9(12)2-5-13-11(14(16)17)6-7-19-13/h3-4,6-8H,2,5H2,1H3,(H,16,17)
InChIKeyHMWDIDUIFHMXNV-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(5-bromo-2-methoxyphenyl)ethyl]-N-[N'-(2-methylpropyl)carbamimidoyl]thiophene-3-carboxamide
CID 11743831
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
1-benzyl-2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophen-3-yl]-4,5-dihydroimidazole
CID 11583340
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophen-3-yl]-1-propyl-4,5-dihydroimidazole
CID 11495178
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139067
4-bromo-2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382052
2-[(5-bromo-2-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 60711640
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-methylpropanamide
CID 110788017
methyl 2-[2-(5-bromo-2-methoxyphenyl)ethylamino]-2-oxoacetate
CID 115142532
3-(5-bromo-2-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586402
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708887

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid (CID 59700975) is 2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid is COc1ccc(Br)cc1CCc1sccc1C(=O)O.
What is the InChIKey of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid?
The InChIKey is HMWDIDUIFHMXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-18-12-4-3-10(15)8-9(12)2-5-13-11(14(16)17)6-7-19-13/h3-4,6-8H,2,5H2,1H3,(H,16,17).
What are the key properties of 2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid?
2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid has a molecular weight of 341.23 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-2-methoxyphenyl)ethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 59700975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).