methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H20F6N2O3S — CID 536479

IUPACmethyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C17H20F6N2O3S/c1-8(2)12(26)24-15(16(18,19)20,17(21,22)23)25-13-11(14(27)28-3)9-6-4-5-7-10(9)29-13/h8,25H,4-7H2,1-3H3,(H,24,26)
InChIKeyIUHBGLFKWCHFCQ-UHFFFAOYSA-N
MW446.41 g/mol
LogP4.42
Rot. Bonds5

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

methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 536479) has the molecular formula C17H20F6N2O3S and a molecular weight of 446.41 g/mol. Its IUPAC name is methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID536479
Molecular FormulaC17H20F6N2O3S
Molecular Weight446.41 g/mol
Exact Mass446.11
IUPAC Namemethyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(NC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C17H20F6N2O3S/c1-8(2)12(26)24-15(16(18,19)20,17(21,22)23)25-13-11(14(27)28-3)9-6-4-5-7-10(9)29-13/h8,25H,4-7H2,1-3H3,(H,24,26)
InChIKeyIUHBGLFKWCHFCQ-UHFFFAOYSA-N
XLogP4.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)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-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 536479) is methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(NC(=O)C(C)C)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is IUHBGLFKWCHFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6N2O3S/c1-8(2)12(26)24-15(16(18,19)20,17(21,22)23)25-13-11(14(27)28-3)9-6-4-5-7-10(9)29-13/h8,25H,4-7H2,1-3H3,(H,24,26).
What are the key properties of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 446.41 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 536479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).