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

C22H17NO8S — CID 59871711

IUPAC5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid
SMILESCOc1ccccc1C(=O)COc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1
InChIInChI=1S/C22H17NO8S/c1-30-17-5-3-2-4-14(17)16(24)11-31-13-8-6-12(7-9-13)18-10-15(19(32-18)21(26)27)23-20(25)22(28)29/h2-10H,11H2,1H3,(H,23,25)(H,26,27)(H,28,29)
InChIKeySBJBDOZUGFZZOF-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.41
Rot. Bonds8

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

5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid (PubChem CID 59871711) has the molecular formula C22H17NO8S and a molecular weight of 455.44 g/mol. Its IUPAC name is 5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid
PubChem CID59871711
Molecular FormulaC22H17NO8S
Molecular Weight455.44 g/mol
Exact Mass455.07
IUPAC Name5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid
SMILESCOc1ccccc1C(=O)COc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1
InChIInChI=1S/C22H17NO8S/c1-30-17-5-3-2-4-14(17)16(24)11-31-13-8-6-12(7-9-13)18-10-15(19(32-18)21(26)27)23-20(25)22(28)29/h2-10H,11H2,1H3,(H,23,25)(H,26,27)(H,28,29)
InChIKeySBJBDOZUGFZZOF-UHFFFAOYSA-N
XLogP3.41
TPSA139.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid (CID 59871711) is 5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid is COc1ccccc1C(=O)COc1ccc(-c2cc(NC(=O)C(=O)O)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid?
The InChIKey is SBJBDOZUGFZZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO8S/c1-30-17-5-3-2-4-14(17)16(24)11-31-13-8-6-12(7-9-13)18-10-15(19(32-18)21(26)27)23-20(25)22(28)29/h2-10H,11H2,1H3,(H,23,25)(H,26,27)(H,28,29).
What are the key properties of 5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid?
5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid has a molecular weight of 455.44 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 59871711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).