1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid

C10H14N2O3S — CID 79324918

IUPAC1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCSCCNC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-16-6-4-11-9(13)7-12-5-2-3-8(12)10(14)15/h2-3,5H,4,6-7H2,1H3,(H,11,13)(H,14,15)
InChIKeyRYOMIRNFUYEBGJ-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.67
Rot. Bonds6

About 1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79324918) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79324918
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCSCCNC(=O)Cn1cccc1C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-16-6-4-11-9(13)7-12-5-2-3-8(12)10(14)15/h2-3,5H,4,6-7H2,1H3,(H,11,13)(H,14,15)
InChIKeyRYOMIRNFUYEBGJ-UHFFFAOYSA-N
XLogP0.67
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79324918) is 1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid is CSCCNC(=O)Cn1cccc1C(=O)O.
What is the InChIKey of 1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is RYOMIRNFUYEBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-16-6-4-11-9(13)7-12-5-2-3-8(12)10(14)15/h2-3,5H,4,6-7H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).