ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate

C23H20Cl3FN2O4S — CID 44615024

IUPACethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)COc1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H20Cl3FN2O4S/c1-2-32-21(31)19-17(14-6-4-3-5-7-14)13-34-20(19)29-22(23(24,25)26)28-18(30)12-33-16-10-8-15(27)9-11-16/h3-11,13,22,29H,2,12H2,1H3,(H,28,30)
InChIKeyOJFGQTAJSKQLMW-UHFFFAOYSA-N
MW545.85 g/mol
LogP6.03
Rot. Bonds9

About ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate (PubChem CID 44615024) has the molecular formula C23H20Cl3FN2O4S and a molecular weight of 545.85 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate
PubChem CID44615024
Molecular FormulaC23H20Cl3FN2O4S
Molecular Weight545.85 g/mol
Exact Mass544.02
IUPAC Nameethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)COc1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C23H20Cl3FN2O4S/c1-2-32-21(31)19-17(14-6-4-3-5-7-14)13-34-20(19)29-22(23(24,25)26)28-18(30)12-33-16-10-8-15(27)9-11-16/h3-11,13,22,29H,2,12H2,1H3,(H,28,30)
InChIKeyOJFGQTAJSKQLMW-UHFFFAOYSA-N
XLogP6.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.85
LogP ≤ 56.03
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'}

Analyze ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-phenyl-2-[[(1S)-2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate
CID 98194374
ethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate
CID 3095945
ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate
CID 3114757
ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate
CID 3118397
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2382749
ethyl 2-[[2-[2-(4-cyanophenoxy)acetyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23732804
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 46480324
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3456734
ethyl 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 23960473

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate (CID 44615024) is ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)COc1ccc(F)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate?
The InChIKey is OJFGQTAJSKQLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3FN2O4S/c1-2-32-21(31)19-17(14-6-4-3-5-7-14)13-34-20(19)29-22(23(24,25)26)28-18(30)12-33-16-10-8-15(27)9-11-16/h3-11,13,22,29H,2,12H2,1H3,(H,28,30).
What are the key properties of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate has a molecular weight of 545.85 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 44615024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).