methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C18H24F3N3O5S — CID 3237688

IUPACmethyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)C(NC(=O)CC)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F
InChIInChI=1S/C18H24F3N3O5S/c1-5-12(25)22-17(18(19,20)21,16(27)29-6-2)23-14-13(15(26)28-4)10-7-8-24(3)9-11(10)30-14/h23H,5-9H2,1-4H3,(H,22,25)
InChIKeyMXMVIVWJZGWYJN-UHFFFAOYSA-N
MW451.47 g/mol
LogP2.28
Rot. Bonds7

About methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 3237688) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID3237688
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Namemethyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)C(NC(=O)CC)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F
InChIInChI=1S/C18H24F3N3O5S/c1-5-12(25)22-17(18(19,20)21,16(27)29-6-2)23-14-13(15(26)28-4)10-7-8-24(3)9-11(10)30-14/h23H,5-9H2,1-4H3,(H,22,25)
InChIKeyMXMVIVWJZGWYJN-UHFFFAOYSA-N
XLogP2.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 4,5-dimethyl-2-[(piperidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 691671
2-Acetylamino-4-methyl-5-(morpholine-4-carbonyl)-thiophene-3-carboxylic acid methyl ester
CID 829075
Ethyl 2-{[(tert-butylamino)carbonyl]amino}-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 2810964
Ethyl 4,5-dimethyl-2-[(morpholinocarbothioyl)amino]-3-thiophenecarboxylate
CID 2816737
Methyl 6-methyl-2-{[2,2,2-trifluoro-1-(propionylamino)-1-(trifluoromethyl)ethyl]amino}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 1046746
Methyl 2-{[(2,6-dimethyl-4-morpholinyl)carbonothioyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 2955119
ethyl 6-acetyl-2-(morpholine-4-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 10317711
ethyl 6-ethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 132019909
Ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 2466994
diethyl 2-[(N,N-diethylglycyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 2816489
diethyl 2-[(piperidinocarbothioyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 2816658
diethyl 2-{[(allylamino)carbothioyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 2816745

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 3237688) is methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)C(NC(=O)CC)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F.
What is the InChIKey of methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is MXMVIVWJZGWYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O5S/c1-5-12(25)22-17(18(19,20)21,16(27)29-6-2)23-14-13(15(26)28-4)10-7-8-24(3)9-11(10)30-14/h23H,5-9H2,1-4H3,(H,22,25).
What are the key properties of methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(propanoylamino)propan-2-yl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 3237688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).