methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate

C16H22F3NO5S — CID 146205089

IUPACmethyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)c(C)c1OCC(NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H22F3NO5S/c1-8-9(2)26-12(13(21)23-6)11(8)24-7-10(16(17,18)19)20-14(22)25-15(3,4)5/h10H,7H2,1-6H3,(H,20,22)
InChIKeyDXYWXDBQBLPLNL-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.99
Rot. Bonds5

About methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate

methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate (PubChem CID 146205089) has the molecular formula C16H22F3NO5S and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate
PubChem CID146205089
Molecular FormulaC16H22F3NO5S
Molecular Weight397.42 g/mol
Exact Mass397.12
IUPAC Namemethyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C)c(C)c1OCC(NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H22F3NO5S/c1-8-9(2)26-12(13(21)23-6)11(8)24-7-10(16(17,18)19)20-14(22)25-15(3,4)5/h10H,7H2,1-6H3,(H,20,22)
InChIKeyDXYWXDBQBLPLNL-UHFFFAOYSA-N
XLogP3.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
CID 59458915
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
methyl (2S)-3-methyl-2-[[(3S)-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
CID 102433771
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,6-trimethylphenoxy)propanoate
CID 58592000
tert-butyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 5067288
methyl 5-methyl-2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylate
CID 101222843
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
benzyl N-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 86731691
benzyl N-[(2S)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 129410534
tert-butyl N-[1-[2,6-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)phenoxy]propan-2-yl]carbamate
CID 138756094
dimethyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-1-benzothiophene-2,5-dicarboxylate
CID 90457180

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate (CID 146205089) is methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate is COC(=O)c1sc(C)c(C)c1OCC(NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate?
The InChIKey is DXYWXDBQBLPLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO5S/c1-8-9(2)26-12(13(21)23-6)11(8)24-7-10(16(17,18)19)20-14(22)25-15(3,4)5/h10H,7H2,1-6H3,(H,20,22).
What are the key properties of methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate?
methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate has a molecular weight of 397.42 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-3-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]thiophene-2-carboxylate is sourced from PubChem (CID 146205089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).