4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid

C7H5BrO4S — CID 67232935

IUPAC4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid
SMILESCOC(=O)c1scc(Br)c1C(=O)O
InChIInChI=1S/C7H5BrO4S/c1-12-7(11)5-4(6(9)10)3(8)2-13-5/h2H,1H3,(H,9,10)
InChIKeyZKBKHHMPDNMZEI-UHFFFAOYSA-N
MW265.08 g/mol
LogP2.00
Rot. Bonds2

About 4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid

4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid (PubChem CID 67232935) has the molecular formula C7H5BrO4S and a molecular weight of 265.08 g/mol. Its IUPAC name is 4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid
PubChem CID67232935
Molecular FormulaC7H5BrO4S
Molecular Weight265.08 g/mol
Exact Mass263.91
IUPAC Name4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid
SMILESCOC(=O)c1scc(Br)c1C(=O)O
InChIInChI=1S/C7H5BrO4S/c1-12-7(11)5-4(6(9)10)3(8)2-13-5/h2H,1H3,(H,9,10)
InChIKeyZKBKHHMPDNMZEI-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.08
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-methoxycarbonylthiophene-3-carboxylic acid;hydrochloride
CID 71651235
4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate
CID 162093670
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate
CID 57362726
methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate
CID 176893694
methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 15588110
4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid
CID 83234421
methyl 4-bromo-3-(1-phenylethoxy)thiophene-2-carboxylate
CID 153329192
methyl 3-(1-amino-1-oxopropan-2-yl)oxy-4-bromothiophene-2-carboxylate
CID 67959278
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
dimethyl 3-methylthiophene-2,4-dicarboxylate
CID 673684
methyl 4-iodo-3-(4-iodo-2-methoxycarbonylthiophen-3-yl)thiophene-2-carboxylate
CID 56694840
methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate
CID 153493779

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid?
The IUPAC name of 4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid (CID 67232935) is 4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid.
What is the SMILES notation for 4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid?
The canonical SMILES for 4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid is COC(=O)c1scc(Br)c1C(=O)O.
What is the InChIKey of 4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid?
The InChIKey is ZKBKHHMPDNMZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO4S/c1-12-7(11)5-4(6(9)10)3(8)2-13-5/h2H,1H3,(H,9,10).
What are the key properties of 4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid?
4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid has a molecular weight of 265.08 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid is sourced from PubChem (CID 67232935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).