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

C19H21Cl3N2O3S — CID 3095945

IUPACethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C19H21Cl3N2O3S/c1-4-27-17(26)14-13(12-8-6-5-7-9-12)10-28-16(14)24-18(19(20,21)22)23-15(25)11(2)3/h5-11,18,24H,4H2,1-3H3,(H,23,25)
InChIKeyBVNBIIKKPSNCRP-UHFFFAOYSA-N
MW463.81 g/mol
LogP5.47
Rot. Bonds7

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

ethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate (PubChem CID 3095945) has the molecular formula C19H21Cl3N2O3S and a molecular weight of 463.81 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate
PubChem CID3095945
Molecular FormulaC19H21Cl3N2O3S
Molecular Weight463.81 g/mol
Exact Mass462.03
IUPAC Nameethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)C(C)C)C(Cl)(Cl)Cl
InChIInChI=1S/C19H21Cl3N2O3S/c1-4-27-17(26)14-13(12-8-6-5-7-9-12)10-28-16(14)24-18(19(20,21)22)23-15(25)11(2)3/h5-11,18,24H,4H2,1-3H3,(H,23,25)
InChIKeyBVNBIIKKPSNCRP-UHFFFAOYSA-N
XLogP5.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.81
LogP ≤ 55.47
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-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

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 4-phenyl-2-[[2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate
CID 44615024
ethyl 4-phenyl-2-[[(1S)-2,2,2-trichloro-1-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]amino]thiophene-3-carboxylate
CID 98194374
butan-2-yl-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]azanium
CID 5012648
ethyl 2-formamido-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 1049899
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 1190314
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate (CID 3095945) is ethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)C(C)C)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate?
The InChIKey is BVNBIIKKPSNCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl3N2O3S/c1-4-27-17(26)14-13(12-8-6-5-7-9-12)10-28-16(14)24-18(19(20,21)22)23-15(25)11(2)3/h5-11,18,24H,4H2,1-3H3,(H,23,25).
What are the key properties of ethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[[2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate has a molecular weight of 463.81 g/mol, XLogP of 5.47, 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-(2-methylpropanoylamino)ethyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3095945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).