ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C15H19Cl3N2O3S — CID 5227964

IUPACethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C15H19Cl3N2O3S/c1-3-23-13(22)11-9-6-4-5-7-10(9)24-12(11)20-14(15(16,17)18)19-8(2)21/h14,20H,3-7H2,1-2H3,(H,19,21)
InChIKeyCYXFEZPDYIDMJU-UHFFFAOYSA-N
MW413.75 g/mol
LogP4.05
Rot. Bonds5

About ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5227964) has the molecular formula C15H19Cl3N2O3S and a molecular weight of 413.75 g/mol. Its IUPAC name is ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5227964
Molecular FormulaC15H19Cl3N2O3S
Molecular Weight413.75 g/mol
Exact Mass412.02
IUPAC Nameethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C15H19Cl3N2O3S/c1-3-23-13(22)11-9-6-4-5-7-10(9)24-12(11)20-14(15(16,17)18)19-8(2)21/h14,20H,3-7H2,1-2H3,(H,19,21)
InChIKeyCYXFEZPDYIDMJU-UHFFFAOYSA-N
XLogP4.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.75
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5227964) is ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(NC(C)=O)C(Cl)(Cl)Cl)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CYXFEZPDYIDMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3N2O3S/c1-3-23-13(22)11-9-6-4-5-7-10(9)24-12(11)20-14(15(16,17)18)19-8(2)21/h14,20H,3-7H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 413.75 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-acetamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5227964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).