ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate

C22H19Cl3N2O3S — CID 3095920

IUPACethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C22H19Cl3N2O3S/c1-2-30-20(29)17-16(14-9-5-3-6-10-14)13-31-19(17)27-21(22(23,24)25)26-18(28)15-11-7-4-8-12-15/h3-13,21,27H,2H2,1H3,(H,26,28)
InChIKeyNAIMZTYKMAZTPB-UHFFFAOYSA-N
MW497.83 g/mol
LogP6.13
Rot. Bonds7

About ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate (PubChem CID 3095920) has the molecular formula C22H19Cl3N2O3S and a molecular weight of 497.83 g/mol. Its IUPAC name is ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate
PubChem CID3095920
Molecular FormulaC22H19Cl3N2O3S
Molecular Weight497.83 g/mol
Exact Mass496.02
IUPAC Nameethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C22H19Cl3N2O3S/c1-2-30-20(29)17-16(14-9-5-3-6-10-14)13-31-19(17)27-21(22(23,24)25)26-18(28)15-11-7-4-8-12-15/h3-13,21,27H,2H2,1H3,(H,26,28)
InChIKeyNAIMZTYKMAZTPB-UHFFFAOYSA-N
XLogP6.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.83
LogP ≤ 56.13
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-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate (CID 3095920) is ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(NC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is NAIMZTYKMAZTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N2O3S/c1-2-30-20(29)17-16(14-9-5-3-6-10-14)13-31-19(17)27-21(22(23,24)25)26-18(28)15-11-7-4-8-12-15/h3-13,21,27H,2H2,1H3,(H,26,28).
What are the key properties of ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 497.83 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3095920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).