methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate

C10H12ClNO3S — CID 597267

IUPACmethyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C(C)Cl
InChIInChI=1S/C10H12ClNO3S/c1-5-4-16-8(10(14)15-3)7(5)12-9(13)6(2)11/h4,6H,1-3H3,(H,12,13)
InChIKeySPKRZDZVDTWKDM-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.41
Rot. Bonds3

About methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate

methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate (PubChem CID 597267) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate
PubChem CID597267
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Namemethyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C(C)Cl
InChIInChI=1S/C10H12ClNO3S/c1-5-4-16-8(10(14)15-3)7(5)12-9(13)6(2)11/h4,6H,1-3H3,(H,12,13)
InChIKeySPKRZDZVDTWKDM-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate 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 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate (CID 597267) is methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)C(C)Cl.
What is the InChIKey of methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate?
The InChIKey is SPKRZDZVDTWKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-5-4-16-8(10(14)15-3)7(5)12-9(13)6(2)11/h4,6H,1-3H3,(H,12,13).
What are the key properties of methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate?
methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate has a molecular weight of 261.73 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloropropanoylamino)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 597267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).