2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H17F6N3O2S — CID 3907482

IUPAC2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H17F6N3O2S/c1-2-9(25)23-13(14(16,17)18,15(19,20)21)24-12-10(11(22)26)7-5-3-4-6-8(7)27-12/h24H,2-6H2,1H3,(H2,22,26)(H,23,25)
InChIKeyQJTUIJABQZVTNC-UHFFFAOYSA-N
MW417.38 g/mol
LogP3.48
Rot. Bonds5

About 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3907482) has the molecular formula C15H17F6N3O2S and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3907482
Molecular FormulaC15H17F6N3O2S
Molecular Weight417.38 g/mol
Exact Mass417.09
IUPAC Name2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H17F6N3O2S/c1-2-9(25)23-13(14(16,17)18,15(19,20)21)24-12-10(11(22)26)7-5-3-4-6-8(7)27-12/h24H,2-6H2,1H3,(H2,22,26)(H,23,25)
InChIKeyQJTUIJABQZVTNC-UHFFFAOYSA-N
XLogP3.48
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3907482) is 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QJTUIJABQZVTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6N3O2S/c1-2-9(25)23-13(14(16,17)18,15(19,20)21)24-12-10(11(22)26)7-5-3-4-6-8(7)27-12/h24H,2-6H2,1H3,(H2,22,26)(H,23,25).
What are the key properties of 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 417.38 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3907482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).