methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate

C18H15F3N2O3S — CID 20885701

IUPACmethyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O3S/c1-10-6-13-15(27-10)8-14(17(25)26-2)23(13)9-16(24)22-12-5-3-4-11(7-12)18(19,20)21/h3-8H,9H2,1-2H3,(H,22,24)
InChIKeyDBBFLGZDTVGPLV-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.46
Rot. Bonds4

About methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate

methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 20885701) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID20885701
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Namemethyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O3S/c1-10-6-13-15(27-10)8-14(17(25)26-2)23(13)9-16(24)22-12-5-3-4-11(7-12)18(19,20)21/h3-8H,9H2,1-2H3,(H,22,24)
InChIKeyDBBFLGZDTVGPLV-UHFFFAOYSA-N
XLogP4.46
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

methyl 3-[2-(3-fluoroanilino)-2-oxoethyl]-2-methylimidazole-4-carboxylate
CID 65171005
2-[2-(3,4-dimethoxyphenyl)benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
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2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113195462
methyl 3-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040726
2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 84572802
2-methyl-4-(2-phenylethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 46052829
2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41240407
2-(benzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 744841
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
CID 89006052
CID 89006052
methyl 2-ethyl-4-[2-(2-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 20883357
methyl 2-amino-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 1129095

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 20885701) is methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is DBBFLGZDTVGPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c1-10-6-13-15(27-10)8-14(17(25)26-2)23(13)9-16(24)22-12-5-3-4-11(7-12)18(19,20)21/h3-8H,9H2,1-2H3,(H,22,24).
What are the key properties of methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate?
methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 396.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 20885701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).