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

C16H18F6N2O3S — CID 1046722

IUPACmethyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F6N2O3S/c1-3-10(25)23-14(15(17,18)19,16(20,21)22)24-12-11(13(26)27-2)8-6-4-5-7-9(8)28-12/h24H,3-7H2,1-2H3,(H,23,25)
InChIKeyMICJVFDFUHGVSP-UHFFFAOYSA-N
MW432.39 g/mol
LogP4.17
Rot. Bonds5

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

methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1046722) has the molecular formula C16H18F6N2O3S and a molecular weight of 432.39 g/mol. Its IUPAC name is methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)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-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1046722
Molecular FormulaC16H18F6N2O3S
Molecular Weight432.39 g/mol
Exact Mass432.09
IUPAC Namemethyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCCC2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18F6N2O3S/c1-3-10(25)23-14(15(17,18)19,16(20,21)22)24-12-11(13(26)27-2)8-6-4-5-7-9(8)28-12/h24H,3-7H2,1-2H3,(H,23,25)
InChIKeyMICJVFDFUHGVSP-UHFFFAOYSA-N
XLogP4.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.17
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-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Thiophene-2
CID 1740847
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((methylamino)thioxomethyl)amino)-, ethyl ester
CID 736267
Ethyl 2-((2-chloroacetyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate
CID 689542
Tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 118462186
2-Acetylamino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
CID 98682
Propanoic acid, 2-acetylamino-2-(4,5,6,7-tetrahydro-3-aminocarbonyl-2-benzothienylamino)-3,3,3-trifluoro-, methyl ester
CID 623750
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-(acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2932594
Methyl 2-{[(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2879203
Ethyl 2-{[1-(acetylamino)-2,2,2-trichloroethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5227964
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(acetylamino)-6-methyl-, ethyl ester
CID 2788861
Methyl 2-acetamido-5-benzyl-4-methylthiophene-3-carboxylate
CID 746923

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)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-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1046722) is methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)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-(propanoylamino)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-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCCC2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MICJVFDFUHGVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N2O3S/c1-3-10(25)23-14(15(17,18)19,16(20,21)22)24-12-11(13(26)27-2)8-6-4-5-7-9(8)28-12/h24H,3-7H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[1,1,1,3,3,3-hexafluoro-2-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 432.39 g/mol, XLogP of 4.17, 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-(propanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1046722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).