methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H22F3N3O5S — CID 3893599

IUPACmethyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C(NC(=O)c1ccncc1)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F
InChIInChI=1S/C21H22F3N3O5S/c1-3-32-19(30)20(21(22,23)24,26-16(28)12-8-10-25-11-9-12)27-17-15(18(29)31-2)13-6-4-5-7-14(13)33-17/h8-11,27H,3-7H2,1-2H3,(H,26,28)
InChIKeyZKGXARCLKRCXHW-UHFFFAOYSA-N
MW485.48 g/mol
LogP3.47
Rot. Bonds7

About methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3893599) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3893599
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC Namemethyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C(NC(=O)c1ccncc1)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F
InChIInChI=1S/C21H22F3N3O5S/c1-3-32-19(30)20(21(22,23)24,26-16(28)12-8-10-25-11-9-12)27-17-15(18(29)31-2)13-6-4-5-7-14(13)33-17/h8-11,27H,3-7H2,1-2H3,(H,26,28)
InChIKeyZKGXARCLKRCXHW-UHFFFAOYSA-N
XLogP3.47
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 53.47
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-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3893599) is methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)C(NC(=O)c1ccncc1)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F.
What is the InChIKey of methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZKGXARCLKRCXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5S/c1-3-32-19(30)20(21(22,23)24,26-16(28)12-8-10-25-11-9-12)27-17-15(18(29)31-2)13-6-4-5-7-14(13)33-17/h8-11,27H,3-7H2,1-2H3,(H,26,28).
What are the key properties of methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[3-ethoxy-1,1,1-trifluoro-3-oxo-2-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 485.48 g/mol, XLogP of 3.47, 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-(pyridine-4-carbonylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3893599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).