ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate

C21H21F3N2O5S — CID 55605678

IUPACethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C21H21F3N2O5S/c1-3-31-20(29)17-15(12-4-6-14(30-2)7-5-12)10-32-19(17)25-18(28)13-8-16(27)26(9-13)11-21(22,23)24/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,25,28)
InChIKeyNDSHQEYCAIGYFM-UHFFFAOYSA-N
MW470.47 g/mol
LogP3.95
Rot. Bonds7

About ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate

ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 55605678) has the molecular formula C21H21F3N2O5S and a molecular weight of 470.47 g/mol. Its IUPAC name is ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate
PubChem CID55605678
Molecular FormulaC21H21F3N2O5S
Molecular Weight470.47 g/mol
Exact Mass470.11
IUPAC Nameethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C21H21F3N2O5S/c1-3-31-20(29)17-15(12-4-6-14(30-2)7-5-12)10-32-19(17)25-18(28)13-8-16(27)26(9-13)11-21(22,23)24/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,25,28)
InChIKeyNDSHQEYCAIGYFM-UHFFFAOYSA-N
XLogP3.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 21230144
ethyl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 7863303
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058310
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
methyl 4-methyl-3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]benzoate
CID 55605186
ethyl 2-[[2-(furan-2-ylmethylamino)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 1251184
ethyl 2-[[2-(1-hydroxycyclohexanecarbonyl)oxyacetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 55569014
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 112819294
ethyl 4-phenyl-2-[[2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 112826168
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19184052
ethyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198630

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate (CID 55605678) is ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is NDSHQEYCAIGYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5S/c1-3-31-20(29)17-15(12-4-6-14(30-2)7-5-12)10-32-19(17)25-18(28)13-8-16(27)26(9-13)11-21(22,23)24/h4-7,10,13H,3,8-9,11H2,1-2H3,(H,25,28).
What are the key properties of ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate?
ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 470.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxyphenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55605678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).