2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid

C9H11ClN2O3S — CID 115909965

IUPAC2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C9H11ClN2O3S/c10-6-3-7(12-4-6)9(15)11-1-2-16-5-8(13)14/h3-4,12H,1-2,5H2,(H,11,15)(H,13,14)
InChIKeyIXINNAHQNJPUQG-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.22
Rot. Bonds6

About 2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 115909965) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is 2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID115909965
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Name2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C9H11ClN2O3S/c10-6-3-7(12-4-6)9(15)11-1-2-16-5-8(13)14/h3-4,12H,1-2,5H2,(H,11,15)(H,13,14)
InChIKeyIXINNAHQNJPUQG-UHFFFAOYSA-N
XLogP1.22
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic 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 2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid (CID 115909965) is 2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of 2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is IXINNAHQNJPUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c10-6-3-7(12-4-6)9(15)11-1-2-16-5-8(13)14/h3-4,12H,1-2,5H2,(H,11,15)(H,13,14).
What are the key properties of 2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 262.72 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 115909965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).