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

C15H11NO8S — CID 11111298

IUPAC5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid
SMILESO=C(O)COc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1
InChIInChI=1S/C15H11NO8S/c17-11(18)6-24-8-3-1-7(2-4-8)10-5-9(12(25-10)14(20)21)16-13(19)15(22)23/h1-5H,6H2,(H,16,19)(H,17,18)(H,20,21)(H,22,23)
InChIKeyDSHXXRDRZCJYQW-UHFFFAOYSA-N
MW365.32 g/mol
LogP1.60
Rot. Bonds6

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

5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid (PubChem CID 11111298) has the molecular formula C15H11NO8S and a molecular weight of 365.32 g/mol. Its IUPAC name is 5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid
PubChem CID11111298
Molecular FormulaC15H11NO8S
Molecular Weight365.32 g/mol
Exact Mass365.02
IUPAC Name5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid
SMILESO=C(O)COc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1
InChIInChI=1S/C15H11NO8S/c17-11(18)6-24-8-3-1-7(2-4-8)10-5-9(12(25-10)14(20)21)16-13(19)15(22)23/h1-5H,6H2,(H,16,19)(H,17,18)(H,20,21)(H,22,23)
InChIKeyDSHXXRDRZCJYQW-UHFFFAOYSA-N
XLogP1.60
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid (CID 11111298) is 5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid is O=C(O)COc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid?
The InChIKey is DSHXXRDRZCJYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO8S/c17-11(18)6-24-8-3-1-7(2-4-8)10-5-9(12(25-10)14(20)21)16-13(19)15(22)23/h1-5H,6H2,(H,16,19)(H,17,18)(H,20,21)(H,22,23).
What are the key properties of 5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid?
5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid has a molecular weight of 365.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(carboxymethoxy)phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 11111298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).