4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid

C17H11BrO5S — CID 23646664

IUPAC4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccc3ccccc3c2)c1Br
InChIInChI=1S/C17H11BrO5S/c18-13-14(23-8-12(19)20)16(17(21)22)24-15(13)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,19,20)(H,21,22)
InChIKeyAYGTVJDTXDUTDT-UHFFFAOYSA-N
MW407.24 g/mol
LogP4.49
Rot. Bonds5

About 4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid (PubChem CID 23646664) has the molecular formula C17H11BrO5S and a molecular weight of 407.24 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid
PubChem CID23646664
Molecular FormulaC17H11BrO5S
Molecular Weight407.24 g/mol
Exact Mass405.95
IUPAC Name4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2ccc3ccccc3c2)c1Br
InChIInChI=1S/C17H11BrO5S/c18-13-14(23-8-12(19)20)16(17(21)22)24-15(13)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,19,20)(H,21,22)
InChIKeyAYGTVJDTXDUTDT-UHFFFAOYSA-N
XLogP4.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid (CID 23646664) is 4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2ccc3ccccc3c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid?
The InChIKey is AYGTVJDTXDUTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO5S/c18-13-14(23-8-12(19)20)16(17(21)22)24-15(13)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,19,20)(H,21,22).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid has a molecular weight of 407.24 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-naphthalen-2-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 23646664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).