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

C15H18Cl3FN2O3S — CID 3095934

IUPACethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C15H18Cl3FN2O3S/c1-2-24-13(23)11-8-5-3-4-6-9(8)25-12(11)21-14(15(16,17)18)20-10(22)7-19/h14,21H,2-7H2,1H3,(H,20,22)
InChIKeyGESPVUMLQRJYPK-UHFFFAOYSA-N
MW431.74 g/mol
LogP4.00
Rot. Bonds6

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

ethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3095934) has the molecular formula C15H18Cl3FN2O3S and a molecular weight of 431.74 g/mol. Its IUPAC name is ethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3095934
Molecular FormulaC15H18Cl3FN2O3S
Molecular Weight431.74 g/mol
Exact Mass430.01
IUPAC Nameethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C15H18Cl3FN2O3S/c1-2-24-13(23)11-8-5-3-4-6-9(8)25-12(11)21-14(15(16,17)18)20-10(22)7-19/h14,21H,2-7H2,1H3,(H,20,22)
InChIKeyGESPVUMLQRJYPK-UHFFFAOYSA-N
XLogP4.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.74
LogP ≤ 54.00
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-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3095934) is ethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GESPVUMLQRJYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl3FN2O3S/c1-2-24-13(23)11-8-5-3-4-6-9(8)25-12(11)21-14(15(16,17)18)20-10(22)7-19/h14,21H,2-7H2,1H3,(H,20,22).
What are the key properties of ethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 431.74 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3095934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).