carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C23H25F3N2O6S — CID 158052139

IUPACcarbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCc2c(sc(CC(=O)Cc3ccc(C)cc3)c2C(N)=O)C1.O=C(O)C(F)(F)F.O=C=O
InChIInChI=1S/C20H24N2O2S.C2HF3O2.CO2/c1-3-22-9-8-16-18(12-22)25-17(19(16)20(21)24)11-15(23)10-14-6-4-13(2)5-7-14;3-2(4,5)1(6)7;2-1-3/h4-7H,3,8-12H2,1-2H3,(H2,21,24);(H,6,7);
InChIKeyKHWKRYBGQFUXGL-UHFFFAOYSA-N
MW514.52 g/mol
LogP2.94
Rot. Bonds6

About carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158052139) has the molecular formula C23H25F3N2O6S and a molecular weight of 514.52 g/mol. Its IUPAC name is carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecarbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID158052139
Molecular FormulaC23H25F3N2O6S
Molecular Weight514.52 g/mol
Exact Mass514.14
IUPAC Namecarbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCc2c(sc(CC(=O)Cc3ccc(C)cc3)c2C(N)=O)C1.O=C(O)C(F)(F)F.O=C=O
InChIInChI=1S/C20H24N2O2S.C2HF3O2.CO2/c1-3-22-9-8-16-18(12-22)25-17(19(16)20(21)24)11-15(23)10-14-6-4-13(2)5-7-14;3-2(4,5)1(6)7;2-1-3/h4-7H,3,8-12H2,1-2H3,(H2,21,24);(H,6,7);
InChIKeyKHWKRYBGQFUXGL-UHFFFAOYSA-N
XLogP2.94
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 158052139) is carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is CCN1CCc2c(sc(CC(=O)Cc3ccc(C)cc3)c2C(N)=O)C1.O=C(O)C(F)(F)F.O=C=O.
What is the InChIKey of carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KHWKRYBGQFUXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S.C2HF3O2.CO2/c1-3-22-9-8-16-18(12-22)25-17(19(16)20(21)24)11-15(23)10-14-6-4-13(2)5-7-14;3-2(4,5)1(6)7;2-1-3/h4-7H,3,8-12H2,1-2H3,(H2,21,24);(H,6,7);.
What are the key properties of carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;6-ethyl-2-[3-(4-methylphenyl)-2-oxopropyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158052139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).