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

C20H15BrN2O6S — CID 68834121

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)Cc3cccnc3)c2)c1Br
InChIInChI=1S/C20H15BrN2O6S/c21-16-17(29-10-15(25)26)19(20(27)28)30-18(16)12-4-1-5-13(8-12)23-14(24)7-11-3-2-6-22-9-11/h1-6,8-9H,7,10H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyLDYBCBSXTUWFLB-UHFFFAOYSA-N
MW491.32 g/mol
LogP3.92
Rot. Bonds8

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

4-bromo-3-(carboxymethoxy)-5-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68834121) has the molecular formula C20H15BrN2O6S and a molecular weight of 491.32 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68834121
Molecular FormulaC20H15BrN2O6S
Molecular Weight491.32 g/mol
Exact Mass489.98
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)Cc3cccnc3)c2)c1Br
InChIInChI=1S/C20H15BrN2O6S/c21-16-17(29-10-15(25)26)19(20(27)28)30-18(16)12-4-1-5-13(8-12)23-14(24)7-11-3-2-6-22-9-11/h1-6,8-9H,7,10H2,(H,23,24)(H,25,26)(H,27,28)
InChIKeyLDYBCBSXTUWFLB-UHFFFAOYSA-N
XLogP3.92
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 53.92
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-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid (CID 68834121) is 4-bromo-3-(carboxymethoxy)-5-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)Cc3cccnc3)c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is LDYBCBSXTUWFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O6S/c21-16-17(29-10-15(25)26)19(20(27)28)30-18(16)12-4-1-5-13(8-12)23-14(24)7-11-3-2-6-22-9-11/h1-6,8-9H,7,10H2,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 491.32 g/mol, XLogP of 3.92, 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-[(2-pyridin-3-ylacetyl)amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68834121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).