propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate

C19H12F16N2O3S — CID 4220873

IUPACpropan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1C#N
InChIInChI=1S/C19H12F16N2O3S/c1-5(2)40-10(38)8-6(3)7(4-36)9(41-8)37-12(39)14(24,25)16(28,29)18(32,33)19(34,35)17(30,31)15(26,27)13(22,23)11(20)21/h5,11H,1-3H3,(H,37,39)
InChIKeyFVWNRCLXSAALBU-UHFFFAOYSA-N
MW652.35 g/mol
LogP7.14
Rot. Bonds11

About propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate

propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 4220873) has the molecular formula C19H12F16N2O3S and a molecular weight of 652.35 g/mol. Its IUPAC name is propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID4220873
Molecular FormulaC19H12F16N2O3S
Molecular Weight652.35 g/mol
Exact Mass652.03
IUPAC Namepropan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1C#N
InChIInChI=1S/C19H12F16N2O3S/c1-5(2)40-10(38)8-6(3)7(4-36)9(41-8)37-12(39)14(24,25)16(28,29)18(32,33)19(34,35)17(30,31)15(26,27)13(22,23)11(20)21/h5,11H,1-3H3,(H,37,39)
InChIKeyFVWNRCLXSAALBU-UHFFFAOYSA-N
XLogP7.14
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.35
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-cyano-3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2-carboxylate
CID 3624123
methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate
CID 5220525
ethyl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 4283202
dipropan-2-yl 5-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 3502875
propan-2-yl 4-cyano-5-[3-[3-[(3-cyano-4-methyl-5-propan-2-yloxycarbonylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-3-methylthiophene-2-carboxylate
CID 4578142
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanamide
CID 3618773
propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate
CID 5053236
propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate
CID 4205797
propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate
CID 1221546
dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate
CID 4121907
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
propan-2-yl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 4285364

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate (CID 4220873) is propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1C#N.
What is the InChIKey of propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is FVWNRCLXSAALBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F16N2O3S/c1-5(2)40-10(38)8-6(3)7(4-36)9(41-8)37-12(39)14(24,25)16(28,29)18(32,33)19(34,35)17(30,31)15(26,27)13(22,23)11(20)21/h5,11H,1-3H3,(H,37,39).
What are the key properties of propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate?
propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 652.35 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-cyano-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4220873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).