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

C20H19F11N2O4S — CID 3269988

IUPACethyl 5-(diethylcarbamoyl)-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(CC)CC)c1C
InChIInChI=1S/C20H19F11N2O4S/c1-5-33(6-2)12(34)10-8(4)9(13(35)37-7-3)11(38-10)32-14(36)15(21)16(22,23)18(26,27)20(30,31)19(28,29)17(15,24)25/h5-7H2,1-4H3,(H,32,36)
InChIKeyDXQOCOICVULFHE-UHFFFAOYSA-N
MW592.43 g/mol
LogP5.55
Rot. Bonds7

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

ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate (PubChem CID 3269988) has the molecular formula C20H19F11N2O4S and a molecular weight of 592.43 g/mol. Its IUPAC name is ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate
PubChem CID3269988
Molecular FormulaC20H19F11N2O4S
Molecular Weight592.43 g/mol
Exact Mass592.09
IUPAC Nameethyl 5-(diethylcarbamoyl)-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(CC)CC)c1C
InChIInChI=1S/C20H19F11N2O4S/c1-5-33(6-2)12(34)10-8(4)9(13(35)37-7-3)11(38-10)32-14(36)15(21)16(22,23)18(26,27)20(30,31)19(28,29)17(15,24)25/h5-7H2,1-4H3,(H,32,36)
InChIKeyDXQOCOICVULFHE-UHFFFAOYSA-N
XLogP5.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.43
LogP ≤ 55.55
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-(dimethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate
CID 4108131
ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3416227
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 4224886
ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate
CID 4054403
ethyl 2-(cyclohexylcarbamoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4681804
ethyl 2-[(2-chloro-6-fluorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 28693708
ethyl 5-(diethylcarbamoyl)-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
CID 1221585
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1219738
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503367
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-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1012398

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylcarbamoyl)-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-(diethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate (CID 3269988) is ethyl 5-(diethylcarbamoyl)-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-(diethylcarbamoyl)-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-(diethylcarbamoyl)-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(CC)CC)c1C.
What is the InChIKey of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate?
The InChIKey is DXQOCOICVULFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F11N2O4S/c1-5-33(6-2)12(34)10-8(4)9(13(35)37-7-3)11(38-10)32-14(36)15(21)16(22,23)18(26,27)20(30,31)19(28,29)17(15,24)25/h5-7H2,1-4H3,(H,32,36).
What are the key properties of ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate?
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate has a molecular weight of 592.43 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 3269988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).