ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

C22H25F3N2O3S — CID 3369210

IUPACethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C22H25F3N2O3S/c1-6-30-19(29)15-14-11-20(2,3)27-21(4,5)16(14)31-18(15)26-17(28)12-8-7-9-13(10-12)22(23,24)25/h7-10,27H,6,11H2,1-5H3,(H,26,28)
InChIKeyHPTDVMPQEULSCO-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.36
Rot. Bonds4

About ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate

ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3369210) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
PubChem CID3369210
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Nameethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC(C)(C)NC2(C)C
InChIInChI=1S/C22H25F3N2O3S/c1-6-30-19(29)15-14-11-20(2,3)27-21(4,5)16(14)31-18(15)26-17(28)12-8-7-9-13(10-12)22(23,24)25/h7-10,27H,6,11H2,1-5H3,(H,26,28)
InChIKeyHPTDVMPQEULSCO-UHFFFAOYSA-N
XLogP5.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3,4-diethoxybenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952470
ethyl 2-[[2-(3-fluorobenzoyl)oxyacetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 16619272
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989718
ethyl 2-[(2,4-dimethylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4617667
ethyl 2-[(2-methoxycarbonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952506
methyl 2-[(3-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41044226
ethyl 2-[(2-ethylsulfonylbenzoyl)amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41028465
ethyl 5,5,7,7-tetramethyl-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 68908471
ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 18558643
ethyl 5,5,7,7-tetramethyl-2-[[2-(3-methylphenoxy)acetyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 43952490
ethyl 2-(ethylcarbamoylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 17422408
ethyl 5,5,7,7-tetramethyl-2-[(2-thiophen-2-ylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 41341232

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate (CID 3369210) is ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC(C)(C)NC2(C)C.
What is the InChIKey of ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is HPTDVMPQEULSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c1-6-30-19(29)15-14-11-20(2,3)27-21(4,5)16(14)31-18(15)26-17(28)12-8-7-9-13(10-12)22(23,24)25/h7-10,27H,6,11H2,1-5H3,(H,26,28).
What are the key properties of ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate?
ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3369210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).