ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate

C14H17Cl3N2O4S — CID 3101955

IUPACethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc(C(C)=O)c1C
InChIInChI=1S/C14H17Cl3N2O4S/c1-5-23-12(22)9-6(2)10(7(3)20)24-11(9)19-13(14(15,16)17)18-8(4)21/h13,19H,5H2,1-4H3,(H,18,21)
InChIKeyNWVMWSMKCZZQFW-UHFFFAOYSA-N
MW415.73 g/mol
LogP3.68
Rot. Bonds6

About ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate

ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate (PubChem CID 3101955) has the molecular formula C14H17Cl3N2O4S and a molecular weight of 415.73 g/mol. Its IUPAC name is ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate
PubChem CID3101955
Molecular FormulaC14H17Cl3N2O4S
Molecular Weight415.73 g/mol
Exact Mass414.00
IUPAC Nameethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc(C(C)=O)c1C
InChIInChI=1S/C14H17Cl3N2O4S/c1-5-23-12(22)9-6(2)10(7(3)20)24-11(9)19-13(14(15,16)17)18-8(4)21/h13,19H,5H2,1-4H3,(H,18,21)
InChIKeyNWVMWSMKCZZQFW-UHFFFAOYSA-N
XLogP3.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.73
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate (CID 3101955) is ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate?
The InChIKey is NWVMWSMKCZZQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N2O4S/c1-5-23-12(22)9-6(2)10(7(3)20)24-11(9)19-13(14(15,16)17)18-8(4)21/h13,19H,5H2,1-4H3,(H,18,21).
What are the key properties of ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate?
ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate has a molecular weight of 415.73 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-5-acetyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3101955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).