2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate

C13H8NO5S- — CID 59871706

IUPAC2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate
SMILESO=C([O-])C(=O)Nc1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C13H9NO5S/c15-11(13(18)19)14-8-6-9(20-10(8)12(16)17)7-4-2-1-3-5-7/h1-6H,(H,14,15)(H,16,17)(H,18,19)/p-1
InChIKeyDUHCMTOALIAKCK-UHFFFAOYSA-M
MW290.28 g/mol
LogP0.80
Rot. Bonds3

About 2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate

2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate (PubChem CID 59871706) has the molecular formula C13H8NO5S- and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate
PubChem CID59871706
Molecular FormulaC13H8NO5S-
Molecular Weight290.28 g/mol
Exact Mass290.01
IUPAC Name2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate
SMILESO=C([O-])C(=O)Nc1cc(-c2ccccc2)sc1C(=O)O
InChIInChI=1S/C13H9NO5S/c15-11(13(18)19)14-8-6-9(20-10(8)12(16)17)7-4-2-1-3-5-7/h1-6H,(H,14,15)(H,16,17)(H,18,19)/p-1
InChIKeyDUHCMTOALIAKCK-UHFFFAOYSA-M
XLogP0.80
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,6-difluorobenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 23602083
3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid
CID 118732852
3-(cyclohexylamino)-5-phenylthiophene-2-carboxylic acid
CID 22496289
5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid
CID 59871711
3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid
CID 142679209
3-[(2,6-difluorobenzoyl)amino]-5-(4-methylphenyl)thiophene-2-carboxylic acid
CID 53470422
3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate
CID 59871710
sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate
CID 23677633
3-[[2-(2,4-dimethylphenyl)-2-methoxyacetyl]amino]-5-phenylthiophene-2-carboxylic acid
CID 91024180
5-(3,4-dichlorophenyl)-3-[[methyl(phenyl)carbamoyl]amino]thiophene-2-carboxylic acid
CID 71740079
disodium;3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate
CID 160787202
3-bromo-5-phenylthiophene-2-carboxylate
CID 22309111

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate?
The IUPAC name of 2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate (CID 59871706) is 2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate.
What is the SMILES notation for 2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate?
The canonical SMILES for 2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate is O=C([O-])C(=O)Nc1cc(-c2ccccc2)sc1C(=O)O.
What is the InChIKey of 2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate?
The InChIKey is DUHCMTOALIAKCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9NO5S/c15-11(13(18)19)14-8-6-9(20-10(8)12(16)17)7-4-2-1-3-5-7/h1-6H,(H,14,15)(H,16,17)(H,18,19)/p-1.
What are the key properties of 2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate?
2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate has a molecular weight of 290.28 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate is sourced from PubChem (CID 59871706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).