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

C22H18Cl4N2O3S — CID 3114757

IUPACethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C22H18Cl4N2O3S/c1-2-31-20(30)17-16(13-6-4-3-5-7-13)12-32-19(17)28-21(22(24,25)26)27-18(29)14-8-10-15(23)11-9-14/h3-12,21,28H,2H2,1H3,(H,27,29)
InChIKeyPUTCEPFFGZKGHB-UHFFFAOYSA-N
MW532.28 g/mol
LogP6.78
Rot. Bonds7

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

ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate (PubChem CID 3114757) has the molecular formula C22H18Cl4N2O3S and a molecular weight of 532.28 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate
PubChem CID3114757
Molecular FormulaC22H18Cl4N2O3S
Molecular Weight532.28 g/mol
Exact Mass529.98
IUPAC Nameethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C22H18Cl4N2O3S/c1-2-31-20(30)17-16(13-6-4-3-5-7-13)12-32-19(17)28-21(22(24,25)26)27-18(29)14-8-10-15(23)11-9-14/h3-12,21,28H,2H2,1H3,(H,27,29)
InChIKeyPUTCEPFFGZKGHB-UHFFFAOYSA-N
XLogP6.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.28
LogP ≤ 56.78
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 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

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-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate
CID 3118397
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
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-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate
CID 44615024
ethyl 2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3095931
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 2-[[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1193810
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2324010
ethyl 2-benzamido-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 2218990

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate (CID 3114757) is ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate?
The InChIKey is PUTCEPFFGZKGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl4N2O3S/c1-2-31-20(30)17-16(13-6-4-3-5-7-13)12-32-19(17)28-21(22(24,25)26)27-18(29)14-8-10-15(23)11-9-14/h3-12,21,28H,2H2,1H3,(H,27,29).
What are the key properties of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate has a molecular weight of 532.28 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(4-chlorobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3114757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).