methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate

C7H6ClNO3S — CID 59677077

IUPACmethyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Cl)s1
InChIInChI=1S/C7H6ClNO3S/c1-12-7(11)6(10)9-5-3-2-4(8)13-5/h2-3H,1H3,(H,9,10)
InChIKeyOQTYJVUBWKUOLQ-UHFFFAOYSA-N
MW219.65 g/mol
LogP1.51
Rot. Bonds1

About methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate

methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate (PubChem CID 59677077) has the molecular formula C7H6ClNO3S and a molecular weight of 219.65 g/mol. Its IUPAC name is methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate
PubChem CID59677077
Molecular FormulaC7H6ClNO3S
Molecular Weight219.65 g/mol
Exact Mass218.98
IUPAC Namemethyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Cl)s1
InChIInChI=1S/C7H6ClNO3S/c1-12-7(11)6(10)9-5-3-2-4(8)13-5/h2-3H,1H3,(H,9,10)
InChIKeyOQTYJVUBWKUOLQ-UHFFFAOYSA-N
XLogP1.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.65
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate 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 methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate (CID 59677077) is methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc(Cl)s1.
What is the InChIKey of methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate?
The InChIKey is OQTYJVUBWKUOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3S/c1-12-7(11)6(10)9-5-3-2-4(8)13-5/h2-3H,1H3,(H,9,10).
What are the key properties of methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate?
methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate has a molecular weight of 219.65 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chlorothiophen-2-yl)amino]-2-oxoacetate is sourced from PubChem (CID 59677077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).