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

C17H11F13N2O3S — CID 3624123

IUPACpropan-2-yl 4-cyano-3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-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)F)c1C#N
InChIInChI=1S/C17H11F13N2O3S/c1-5(2)35-10(33)8-6(3)7(4-31)9(36-8)32-11(34)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h5H,1-3H3,(H,32,34)
InChIKeyPDRPWXRQQCLWDI-UHFFFAOYSA-N
MW570.33 g/mol
LogP6.17
Rot. Bonds8

About 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

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 (PubChem CID 3624123) has the molecular formula C17H11F13N2O3S and a molecular weight of 570.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-2-yl 4-cyano-3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2-carboxylate
PubChem CID3624123
Molecular FormulaC17H11F13N2O3S
Molecular Weight570.33 g/mol
Exact Mass570.03
IUPAC Namepropan-2-yl 4-cyano-3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-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)F)c1C#N
InChIInChI=1S/C17H11F13N2O3S/c1-5(2)35-10(33)8-6(3)7(4-31)9(36-8)32-11(34)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h5H,1-3H3,(H,32,34)
InChIKeyPDRPWXRQQCLWDI-UHFFFAOYSA-N
XLogP6.17
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.33
LogP ≤ 56.17
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-3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2-carboxylate with MolForge

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Related Compounds

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
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
dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate
CID 4121907
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
propan-2-yl 4-cyano-3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2-carboxylate
CID 1221546
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
propan-2-yl 5-(1,3-benzodioxole-5-carbonylamino)-4-cyano-3-methylthiophene-2-carboxylate
CID 5053236
propan-2-yl 2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5210024
propan-2-yl 4-cyano-3-methyl-5-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-2-carboxylate
CID 4205797

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)F)c1C#N.
What is the InChIKey of 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?
The InChIKey is PDRPWXRQQCLWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F13N2O3S/c1-5(2)35-10(33)8-6(3)7(4-31)9(36-8)32-11(34)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h5H,1-3H3,(H,32,34).
What are the key properties of 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?
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 has a molecular weight of 570.33 g/mol, XLogP of 6.17, 8 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-3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 3624123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).