ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate

C10H12ClNO3S — CID 22110086

IUPACethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCl)cc1C
InChIInChI=1S/C10H12ClNO3S/c1-3-15-10(14)9-6(2)4-8(16-9)12-7(13)5-11/h4H,3,5H2,1-2H3,(H,12,13)
InChIKeyAJXUXSZIUVZKPC-UHFFFAOYSA-N
MW261.73 g/mol
LogP2.41
Rot. Bonds4

About ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate

ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 22110086) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID22110086
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Nameethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CCl)cc1C
InChIInChI=1S/C10H12ClNO3S/c1-3-15-10(14)9-6(2)4-8(16-9)12-7(13)5-11/h4H,3,5H2,1-2H3,(H,12,13)
InChIKeyAJXUXSZIUVZKPC-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate (CID 22110086) is ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CCl)cc1C.
What is the InChIKey of ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is AJXUXSZIUVZKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-3-15-10(14)9-6(2)4-8(16-9)12-7(13)5-11/h4H,3,5H2,1-2H3,(H,12,13).
What are the key properties of ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 261.73 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 22110086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).