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

C20H20Cl3FN2O3S — CID 5185828

IUPACethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C20H20Cl3FN2O3S/c1-2-29-18(28)15-13-5-3-4-6-14(13)30-17(15)26-19(20(21,22)23)25-16(27)11-7-9-12(24)10-8-11/h7-10,19,26H,2-6H2,1H3,(H,25,27)
InChIKeyJDUWEAAJSJYWII-UHFFFAOYSA-N
MW493.82 g/mol
LogP5.48
Rot. Bonds6

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

ethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5185828) has the molecular formula C20H20Cl3FN2O3S and a molecular weight of 493.82 g/mol. Its IUPAC name is ethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5185828
Molecular FormulaC20H20Cl3FN2O3S
Molecular Weight493.82 g/mol
Exact Mass492.02
IUPAC Nameethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2
InChIInChI=1S/C20H20Cl3FN2O3S/c1-2-29-18(28)15-13-5-3-4-6-14(13)30-17(15)26-19(20(21,22)23)25-16(27)11-7-9-12(24)10-8-11/h7-10,19,26H,2-6H2,1H3,(H,25,27)
InChIKeyJDUWEAAJSJYWII-UHFFFAOYSA-N
XLogP5.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.82
LogP ≤ 55.48
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'}

Analyze ethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(1S)-1-[(4-tert-butylbenzoyl)amino]-2,2,2-trichloroethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7024677
ethyl 2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3095931
ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2302548
ethyl 2-[[1-[(2-bromobenzoyl)amino]-2,2,2-trichloroethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3275809
methyl 2-[[(1R)-1-benzamido-2,2,2-trichloroethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1098571
ethyl 2-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 40629077
ethyl 2-[[(1R)-2,2,2-trichloro-1-[[(2S)-oxolan-2-yl]methoxycarbonylamino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2307005
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 991373
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
methyl 2-[[2,2,2-trichloro-1-(propanoylamino)ethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3101964
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5185828) is ethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)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-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JDUWEAAJSJYWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3FN2O3S/c1-2-29-18(28)15-13-5-3-4-6-14(13)30-17(15)26-19(20(21,22)23)25-16(27)11-7-9-12(24)10-8-11/h7-10,19,26H,2-6H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2,2,2-trichloro-1-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 493.82 g/mol, XLogP of 5.48, 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-[(4-fluorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5185828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).