dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C22H19F5N4O4S2 — CID 2212452

IUPACdimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c(C(=O)OC)c1C
InChIInChI=1S/C22H19F5N4O4S2/c1-7-11(20(32)34-4)19(37-18(7)21(33)35-5)29-22(36)28-17-8(2)30-31(9(17)3)6-10-12(23)14(25)16(27)15(26)13(10)24/h6H2,1-5H3,(H2,28,29,36)
InChIKeyOFNJRVFLEDSDAT-UHFFFAOYSA-N
MW562.54 g/mol
LogP5.00
Rot. Bonds6

About dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2212452) has the molecular formula C22H19F5N4O4S2 and a molecular weight of 562.54 g/mol. Its IUPAC name is dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2212452
Molecular FormulaC22H19F5N4O4S2
Molecular Weight562.54 g/mol
Exact Mass562.08
IUPAC Namedimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c(C(=O)OC)c1C
InChIInChI=1S/C22H19F5N4O4S2/c1-7-11(20(32)34-4)19(37-18(7)21(33)35-5)29-22(36)28-17-8(2)30-31(9(17)3)6-10-12(23)14(25)16(27)15(26)13(10)24/h6H2,1-5H3,(H2,28,29,36)
InChIKeyOFNJRVFLEDSDAT-UHFFFAOYSA-N
XLogP5.00
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 2212452) is dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is OFNJRVFLEDSDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O4S2/c1-7-11(20(32)34-4)19(37-18(7)21(33)35-5)29-22(36)28-17-8(2)30-31(9(17)3)6-10-12(23)14(25)16(27)15(26)13(10)24/h6H2,1-5H3,(H2,28,29,36).
What are the key properties of dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 562.54 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2212452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).