2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid

C9H9NO5S — CID 175014913

IUPAC2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid
SMILESCN(C(=O)C(C(=O)O)C(=O)O)c1cccs1
InChIInChI=1S/C9H9NO5S/c1-10(5-3-2-4-16-5)7(11)6(8(12)13)9(14)15/h2-4,6H,1H3,(H,12,13)(H,14,15)
InChIKeyRJHKDLHUZBWWMA-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.50
Rot. Bonds4

About 2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid

2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid (PubChem CID 175014913) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid.

Molecular Properties

Compound Name2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid
PubChem CID175014913
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Name2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid
SMILESCN(C(=O)C(C(=O)O)C(=O)O)c1cccs1
InChIInChI=1S/C9H9NO5S/c1-10(5-3-2-4-16-5)7(11)6(8(12)13)9(14)15/h2-4,6H,1H3,(H,12,13)(H,14,15)
InChIKeyRJHKDLHUZBWWMA-UHFFFAOYSA-N
XLogP0.50
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-N-methyl-N-thiophen-2-ylpropanamide
CID 115140457
2-methyl-4-[methyl(thiophen-2-yl)amino]-4-oxobutanoic acid
CID 115164997
1,3-dimethyl-1-thiophen-2-ylurea
CID 115168951
1-(hydroxymethyl)-N-methyl-N-thiophen-2-ylcyclobutane-1-carboxamide
CID 115183976
N-methyl-4-oxo-N-thiophen-2-ylpentanamide
CID 115176753
N,2-dimethyl-3-piperazin-1-yl-N-thiophen-2-ylpropanamide
CID 115189078
(2S)-2-[acetyl(thiophen-2-yl)amino]-3-methylbutanoic acid
CID 154125284
1,1,3,3-tetrathiophen-2-ylurea
CID 19774771
(1S,2R,3S,4S)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 90150394
(1S,2S,3S,4R)-3-[methyl(thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 135353747
2-methyl-3-(thiophen-2-ylmethylsulfinyl)propanoic acid
CID 64915553
2-[methyl(2-thiophen-2-ylethyl)amino]propanoic acid
CID 63773850

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid?
The IUPAC name of 2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid (CID 175014913) is 2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid.
What is the SMILES notation for 2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid?
The canonical SMILES for 2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid is CN(C(=O)C(C(=O)O)C(=O)O)c1cccs1.
What is the InChIKey of 2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid?
The InChIKey is RJHKDLHUZBWWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c1-10(5-3-2-4-16-5)7(11)6(8(12)13)9(14)15/h2-4,6H,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid?
2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid has a molecular weight of 243.24 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid is sourced from PubChem (CID 175014913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).