dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate

C16H10F13NO5S — CID 4121907

IUPACdimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C
InChIInChI=1S/C16H10F13NO5S/c1-4-5(8(31)34-2)7(36-6(4)9(32)35-3)30-10(33)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h1-3H3,(H,30,33)
InChIKeyKDOMWIADXIUAKP-UHFFFAOYSA-N
MW575.30 g/mol
LogP5.31
Rot. Bonds8

About dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 4121907) has the molecular formula C16H10F13NO5S and a molecular weight of 575.30 g/mol. Its IUPAC name is dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate
PubChem CID4121907
Molecular FormulaC16H10F13NO5S
Molecular Weight575.30 g/mol
Exact Mass575.01
IUPAC Namedimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C
InChIInChI=1S/C16H10F13NO5S/c1-4-5(8(31)34-2)7(36-6(4)9(32)35-3)30-10(33)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h1-3H3,(H,30,33)
InChIKeyKDOMWIADXIUAKP-UHFFFAOYSA-N
XLogP5.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.30
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate
CID 5220525
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-3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2-carboxylate
CID 3624123
ethyl 5-(dimethylcarbamoyl)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylthiophene-3-carboxylate
CID 4206476
dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 3332536
methyl 6-ethyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3644432
methyl 5-[(E)-1-cyanoprop-1-en-2-yl]-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 789524
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 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463
ethyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5018115
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate (CID 4121907) is dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is KDOMWIADXIUAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F13NO5S/c1-4-5(8(31)34-2)7(36-6(4)9(32)35-3)30-10(33)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h1-3H3,(H,30,33).
What are the key properties of dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 575.30 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4121907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).