methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate

C12H7F7N2O3S — CID 5220525

IUPACmethyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C12H7F7N2O3S/c1-4-5(3-20)7(25-6(4)8(22)24-2)21-9(23)10(13,14)11(15,16)12(17,18)19/h1-2H3,(H,21,23)
InChIKeyKAKPUTRTVVCVJG-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.49
Rot. Bonds4

About methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate

methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 5220525) has the molecular formula C12H7F7N2O3S and a molecular weight of 392.25 g/mol. Its IUPAC name is methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID5220525
Molecular FormulaC12H7F7N2O3S
Molecular Weight392.25 g/mol
Exact Mass392.01
IUPAC Namemethyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)c1C
InChIInChI=1S/C12H7F7N2O3S/c1-4-5(3-20)7(25-6(4)8(22)24-2)21-9(23)10(13,14)11(15,16)12(17,18)19/h1-2H3,(H,21,23)
InChIKeyKAKPUTRTVVCVJG-UHFFFAOYSA-N
XLogP3.49
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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-(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-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
methyl 5-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 51409061
methyl 4-cyano-3-methyl-5-(nonanoylamino)thiophene-2-carboxylate
CID 4586360
methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
CID 3554452
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2,2,2-trifluoroacetamide
CID 903532
methyl 4,5-dimethyl-2-[[2,2,3,3,4,4,5,5-octafluoro-6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-6-oxohexanoyl]amino]thiophene-3-carboxylate
CID 4155191
methyl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 1022810

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate (CID 5220525) is methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is KAKPUTRTVVCVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F7N2O3S/c1-4-5(3-20)7(25-6(4)8(22)24-2)21-9(23)10(13,14)11(15,16)12(17,18)19/h1-2H3,(H,21,23).
What are the key properties of methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate?
methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 5220525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).