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

C19H15BrN2O5S — CID 68834126

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3cccnc3)c2)c1Br
InChIInChI=1S/C19H15BrN2O5S/c20-15-16(27-10-14(23)24)18(19(25)26)28-17(15)12-4-1-5-13(7-12)22-9-11-3-2-6-21-8-11/h1-8,22H,9-10H2,(H,23,24)(H,25,26)
InChIKeySNJYEIOQCLLDQZ-UHFFFAOYSA-N
MW463.31 g/mol
LogP4.35
Rot. Bonds8

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

4-bromo-3-(carboxymethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 68834126) has the molecular formula C19H15BrN2O5S and a molecular weight of 463.31 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID68834126
Molecular FormulaC19H15BrN2O5S
Molecular Weight463.31 g/mol
Exact Mass461.99
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3cccnc3)c2)c1Br
InChIInChI=1S/C19H15BrN2O5S/c20-15-16(27-10-14(23)24)18(19(25)26)28-17(15)12-4-1-5-13(7-12)22-9-11-3-2-6-21-8-11/h1-8,22H,9-10H2,(H,23,24)(H,25,26)
InChIKeySNJYEIOQCLLDQZ-UHFFFAOYSA-N
XLogP4.35
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 54.35
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-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid (CID 68834126) is 4-bromo-3-(carboxymethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCc3cccnc3)c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is SNJYEIOQCLLDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O5S/c20-15-16(27-10-14(23)24)18(19(25)26)28-17(15)12-4-1-5-13(7-12)22-9-11-3-2-6-21-8-11/h1-8,22H,9-10H2,(H,23,24)(H,25,26).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 463.31 g/mol, XLogP of 4.35, 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-[3-(pyridin-3-ylmethylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68834126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).