ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate

C14H18ClNO5S — CID 838322

IUPACethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)Cc1sc(NC(=O)CCl)c(C(=O)OCC)c1C
InChIInChI=1S/C14H18ClNO5S/c1-4-20-11(18)6-9-8(3)12(14(19)21-5-2)13(22-9)16-10(17)7-15/h4-7H2,1-3H3,(H,16,17)
InChIKeyABEXHMFQXVFOHQ-UHFFFAOYSA-N
MW347.82 g/mol
LogP2.52
Rot. Bonds7

About ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate

ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate (PubChem CID 838322) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate
PubChem CID838322
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC Nameethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)Cc1sc(NC(=O)CCl)c(C(=O)OCC)c1C
InChIInChI=1S/C14H18ClNO5S/c1-4-20-11(18)6-9-8(3)12(14(19)21-5-2)13(22-9)16-10(17)7-15/h4-7H2,1-3H3,(H,16,17)
InChIKeyABEXHMFQXVFOHQ-UHFFFAOYSA-N
XLogP2.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate (CID 838322) is ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate is CCOC(=O)Cc1sc(NC(=O)CCl)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate?
The InChIKey is ABEXHMFQXVFOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-4-20-11(18)6-9-8(3)12(14(19)21-5-2)13(22-9)16-10(17)7-15/h4-7H2,1-3H3,(H,16,17).
What are the key properties of ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate?
ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate has a molecular weight of 347.82 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)amino]-5-(2-ethoxy-2-oxoethyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 838322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).