ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate

C19H20F3N3O4S — CID 56555028

IUPACethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCCC3C(=O)NCC(F)(F)F)ccc2s1
InChIInChI=1S/C19H20F3N3O4S/c1-2-29-17(27)15-9-11-8-12(5-6-14(11)30-15)24-18(28)25-7-3-4-13(25)16(26)23-10-19(20,21)22/h5-6,8-9,13H,2-4,7,10H2,1H3,(H,23,26)(H,24,28)
InChIKeyGXRXCCMBTDLTBG-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.75
Rot. Bonds5

About ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate

ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 56555028) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID56555028
Molecular FormulaC19H20F3N3O4S
Molecular Weight443.45 g/mol
Exact Mass443.11
IUPAC Nameethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCCC3C(=O)NCC(F)(F)F)ccc2s1
InChIInChI=1S/C19H20F3N3O4S/c1-2-29-17(27)15-9-11-8-12(5-6-14(11)30-15)24-18(28)25-7-3-4-13(25)16(26)23-10-19(20,21)22/h5-6,8-9,13H,2-4,7,10H2,1H3,(H,23,26)(H,24,28)
InChIKeyGXRXCCMBTDLTBG-UHFFFAOYSA-N
XLogP3.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 56555028) is ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)N3CCCC3C(=O)NCC(F)(F)F)ccc2s1.
What is the InChIKey of ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is GXRXCCMBTDLTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-2-29-17(27)15-9-11-8-12(5-6-14(11)30-15)24-18(28)25-7-3-4-13(25)16(26)23-10-19(20,21)22/h5-6,8-9,13H,2-4,7,10H2,1H3,(H,23,26)(H,24,28).
What are the key properties of ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 443.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 56555028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).