4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate

C13H12Br2O6S2 — CID 162093670

IUPAC4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OC.COc1c(Br)csc1C(=O)O
InChIInChI=1S/C7H7BrO3S.C6H5BrO3S/c1-10-5-4(8)3-12-6(5)7(9)11-2;1-10-4-3(7)2-11-5(4)6(8)9/h3H,1-2H3;2H,1H3,(H,8,9)
InChIKeyZDYLQFAJUBRKCD-UHFFFAOYSA-N
MW488.18 g/mol
LogP4.52
Rot. Bonds4

About 4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate

4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate (PubChem CID 162093670) has the molecular formula C13H12Br2O6S2 and a molecular weight of 488.18 g/mol. Its IUPAC name is 4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate.

Molecular Properties

Compound Name4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate
PubChem CID162093670
Molecular FormulaC13H12Br2O6S2
Molecular Weight488.18 g/mol
Exact Mass485.84
IUPAC Name4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OC.COc1c(Br)csc1C(=O)O
InChIInChI=1S/C7H7BrO3S.C6H5BrO3S/c1-10-5-4(8)3-12-6(5)7(9)11-2;1-10-4-3(7)2-11-5(4)6(8)9/h3H,1-2H3;2H,1H3,(H,8,9)
InChIKeyZDYLQFAJUBRKCD-UHFFFAOYSA-N
XLogP4.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.18
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-2-methoxycarbonylthiophene-3-carboxylic acid
CID 67232935
methyl 3,4-dimethoxythiophene-2-carboxylate
CID 167832202
methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 15588110
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
methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate
CID 153493779
methyl 4-bromo-3-(cyclobutylmethoxy)thiophene-2-carboxylate
CID 166436345
3,4-dibromothiophene-2-carboxylic acid
CID 625409
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromothiophene-2-carboxylate
CID 57362726
4-amino-2-methoxycarbonylthiophene-3-carboxylic acid;hydrochloride
CID 71651235
4-tert-butyl-5-methoxycarbonylthiophene-3-carboxylic acid
CID 83234421
methyl 3-bromothieno[2,3-b]thiophene-5-carboxylate
CID 133061638

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate?
The IUPAC name of 4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate (CID 162093670) is 4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate.
What is the SMILES notation for 4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate?
The canonical SMILES for 4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate is COC(=O)c1scc(Br)c1OC.COc1c(Br)csc1C(=O)O.
What is the InChIKey of 4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate?
The InChIKey is ZDYLQFAJUBRKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO3S.C6H5BrO3S/c1-10-5-4(8)3-12-6(5)7(9)11-2;1-10-4-3(7)2-11-5(4)6(8)9/h3H,1-2H3;2H,1H3,(H,8,9).
What are the key properties of 4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate?
4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate has a molecular weight of 488.18 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxythiophene-2-carboxylic acid;methyl 4-bromo-3-methoxythiophene-2-carboxylate is sourced from PubChem (CID 162093670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).