ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate

C18H15F11N2O4S — CID 4108131

IUPACethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H15F11N2O4S/c1-5-35-11(33)7-6(2)8(10(32)31(3)4)36-9(7)30-12(34)13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h5H2,1-4H3,(H,30,34)
InChIKeyTXWSTXMXVHAFER-UHFFFAOYSA-N
MW564.37 g/mol
LogP4.77
Rot. Bonds5

About ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate (PubChem CID 4108131) has the molecular formula C18H15F11N2O4S and a molecular weight of 564.37 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate
PubChem CID4108131
Molecular FormulaC18H15F11N2O4S
Molecular Weight564.37 g/mol
Exact Mass564.06
IUPAC Nameethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H15F11N2O4S/c1-5-35-11(33)7-6(2)8(10(32)31(3)4)36-9(7)30-12(34)13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h5H2,1-4H3,(H,30,34)
InChIKeyTXWSTXMXVHAFER-UHFFFAOYSA-N
XLogP4.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate
CID 3269988
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 2-(3-chloropropanoylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3354966
ethyl 5-(dimethylcarbamoyl)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylthiophene-3-carboxylate
CID 4206476
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
ethyl 2-[(4-chlorobenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5244334
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895671
ethyl 2-[[2-(azocan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5110466
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895672
ethyl 5-(dimethylcarbamoyl)-2-[[2-(2-ethylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 9105212
ethyl 2-amino-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 735026
ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8898907

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate (CID 4108131) is ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate?
The InChIKey is TXWSTXMXVHAFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F11N2O4S/c1-5-35-11(33)7-6(2)8(10(32)31(3)4)36-9(7)30-12(34)13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h5H2,1-4H3,(H,30,34).
What are the key properties of ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate has a molecular weight of 564.37 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 4108131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).