dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate

C16H10F5NO5S — CID 3332536

IUPACdimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(=O)OC)c1C
InChIInChI=1S/C16H10F5NO5S/c1-4-5(15(24)26-2)14(28-12(4)16(25)27-3)22-13(23)6-7(17)9(19)11(21)10(20)8(6)18/h1-3H3,(H,22,23)
InChIKeyVVMGGHXRYYXSEY-UHFFFAOYSA-N
MW423.32 g/mol
LogP3.58
Rot. Bonds4

About dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 3332536) has the molecular formula C16H10F5NO5S and a molecular weight of 423.32 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
PubChem CID3332536
Molecular FormulaC16H10F5NO5S
Molecular Weight423.32 g/mol
Exact Mass423.02
IUPAC Namedimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(=O)OC)c1C
InChIInChI=1S/C16H10F5NO5S/c1-4-5(15(24)26-2)14(28-12(4)16(25)27-3)22-13(23)6-7(17)9(19)11(21)10(20)8(6)18/h1-3H3,(H,22,23)
InChIKeyVVMGGHXRYYXSEY-UHFFFAOYSA-N
XLogP3.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781
dimethyl 5-[(3-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1221956
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
dimethyl 5-[(4-tert-butylbenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5177463
4-O-ethyl 2-O-methyl 3-methyl-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 17114296
dimethyl 5-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 44918791
dimethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 843075
dimethyl 3-methyl-5-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 44918808
dimethyl 3-methyl-5-(pyridine-3-carbonylamino)thiophene-2,4-dicarboxylate
CID 896695
dimethyl 3-methyl-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)thiophene-2,4-dicarboxylate
CID 4121907
methyl 2-[(3-fluorobenzoyl)amino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17064913
dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2933338

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate (CID 3332536) is dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is VVMGGHXRYYXSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5NO5S/c1-4-5(15(24)26-2)14(28-12(4)16(25)27-3)22-13(23)6-7(17)9(19)11(21)10(20)8(6)18/h1-3H3,(H,22,23).
What are the key properties of dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 423.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 3332536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).