4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid

C20H15BrO7S — CID 68835861

IUPAC4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccc(O)c(OCc3ccccc3)c2)c1Br
InChIInChI=1S/C20H15BrO7S/c21-16-17(28-10-15(23)24)19(20(25)26)29-18(16)12-6-7-13(22)14(8-12)27-9-11-4-2-1-3-5-11/h1-8,22H,9-10H2,(H,23,24)(H,25,26)
InChIKeyBSUBHGBIKHYTHD-UHFFFAOYSA-N
MW479.30 g/mol
LogP4.62
Rot. Bonds8

About 4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid (PubChem CID 68835861) has the molecular formula C20H15BrO7S and a molecular weight of 479.30 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
PubChem CID68835861
Molecular FormulaC20H15BrO7S
Molecular Weight479.30 g/mol
Exact Mass477.97
IUPAC Name4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccc(O)c(OCc3ccccc3)c2)c1Br
InChIInChI=1S/C20H15BrO7S/c21-16-17(28-10-15(23)24)19(20(25)26)29-18(16)12-6-7-13(22)14(8-12)27-9-11-4-2-1-3-5-11/h1-8,22H,9-10H2,(H,23,24)(H,25,26)
InChIKeyBSUBHGBIKHYTHD-UHFFFAOYSA-N
XLogP4.62
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-bromo-3-(2-ethoxy-2-oxoethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylate
CID 68838784
5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 23646668
4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 87592781
3-(carboxymethoxy)-4-chloro-5-(3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
CID 68834023
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(phenylmethoxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833834
4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68838625
4-bromo-3-(carboxymethoxy)-5-[3-[[1-(2-phenylacetyl)piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
CID 68836297
4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833996
4-bromo-3-(carboxymethoxy)-5-[3-(furan-3-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 68832987
5-[3-[[1-(benzenesulfonyl)piperidin-4-yl]methoxy]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68833430
5-[3-[(2-benzylsulfonyl-2-azabicyclo[2.2.2]octan-5-yl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68835027
5-[3-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68861476

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid (CID 68835861) is 4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2ccc(O)c(OCc3ccccc3)c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid?
The InChIKey is BSUBHGBIKHYTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrO7S/c21-16-17(28-10-15(23)24)19(20(25)26)29-18(16)12-6-7-13(22)14(8-12)27-9-11-4-2-1-3-5-11/h1-8,22H,9-10H2,(H,23,24)(H,25,26).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid has a molecular weight of 479.30 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 68835861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).