4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid

C17H13BrO8S — CID 68838625

IUPAC4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1C=CC(=O)O
InChIInChI=1S/C17H13BrO8S/c1-25-10-4-2-9(6-8(10)3-5-11(19)20)15-13(18)14(26-7-12(21)22)16(27-15)17(23)24/h2-6H,7H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyGYMSEQFYSXFNQB-UHFFFAOYSA-N
MW457.25 g/mol
LogP3.45
Rot. Bonds8

About 4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid

4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid (PubChem CID 68838625) has the molecular formula C17H13BrO8S and a molecular weight of 457.25 g/mol. Its IUPAC name is 4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid
PubChem CID68838625
Molecular FormulaC17H13BrO8S
Molecular Weight457.25 g/mol
Exact Mass455.95
IUPAC Name4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid
SMILESCOc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1C=CC(=O)O
InChIInChI=1S/C17H13BrO8S/c1-25-10-4-2-9(6-8(10)3-5-11(19)20)15-13(18)14(26-7-12(21)22)16(27-15)17(23)24/h2-6H,7H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyGYMSEQFYSXFNQB-UHFFFAOYSA-N
XLogP3.45
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.25
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 87592781
2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol
CID 143098025
4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid
CID 68833040
4-bromo-3-(carboxymethoxy)-5-(4-hydroxy-3-phenylmethoxyphenyl)thiophene-2-carboxylic acid
CID 68835861
3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid
CID 57363162
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
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
4-bromo-3-(carboxymethoxy)-5-[3-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68835633
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
2-(2,5-dimethoxyphenyl)acetic acid;(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
CID 70284395

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid (CID 68838625) is 4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid is COc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1C=CC(=O)O.
What is the InChIKey of 4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid?
The InChIKey is GYMSEQFYSXFNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO8S/c1-25-10-4-2-9(6-8(10)3-5-11(19)20)15-13(18)14(26-7-12(21)22)16(27-15)17(23)24/h2-6H,7H2,1H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid?
4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid has a molecular weight of 457.25 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 68838625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).