4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid

C15H12BrNO7S — CID 23646678

IUPAC4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCOC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C15H12BrNO7S/c1-23-15(22)17-8-4-2-7(3-5-8)12-10(16)11(24-6-9(18)19)13(25-12)14(20)21/h2-5H,6H2,1H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyMFECYDRNZFGTFU-UHFFFAOYSA-N
MW430.23 g/mol
LogP3.52
Rot. Bonds6

About 4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 23646678) has the molecular formula C15H12BrNO7S and a molecular weight of 430.23 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID23646678
Molecular FormulaC15H12BrNO7S
Molecular Weight430.23 g/mol
Exact Mass428.95
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCOC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1
InChIInChI=1S/C15H12BrNO7S/c1-23-15(22)17-8-4-2-7(3-5-8)12-10(16)11(24-6-9(18)19)13(25-12)14(20)21/h2-5H,6H2,1H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeyMFECYDRNZFGTFU-UHFFFAOYSA-N
XLogP3.52
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.23
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid (CID 23646678) is 4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid is COC(=O)Nc1ccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Br)cc1.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is MFECYDRNZFGTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO7S/c1-23-15(22)17-8-4-2-7(3-5-8)12-10(16)11(24-6-9(18)19)13(25-12)14(20)21/h2-5H,6H2,1H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[4-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 430.23 g/mol, XLogP of 3.52, 6 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-(methoxycarbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 23646678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).