methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate

C21H18F5N5O3S2 — CID 2211576

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H18F5N5O3S2/c1-8-11(20(33)34-4)18(36-17(8)19(32)30(2)3)28-21(35)27-10-5-6-31(29-10)7-9-12(22)14(24)16(26)15(25)13(9)23/h5-6H,7H2,1-4H3,(H2,27,28,29,35)
InChIKeyNDTKEPZGXZBJOU-UHFFFAOYSA-N
MW547.53 g/mol
LogP4.29
Rot. Bonds6

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 2211576) has the molecular formula C21H18F5N5O3S2 and a molecular weight of 547.53 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
PubChem CID2211576
Molecular FormulaC21H18F5N5O3S2
Molecular Weight547.53 g/mol
Exact Mass547.08
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C21H18F5N5O3S2/c1-8-11(20(33)34-4)18(36-17(8)19(32)30(2)3)28-21(35)27-10-5-6-31(29-10)7-9-12(22)14(24)16(26)15(25)13(9)23/h5-6H,7H2,1-4H3,(H2,27,28,29,35)
InChIKeyNDTKEPZGXZBJOU-UHFFFAOYSA-N
XLogP4.29
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

diethyl 5-(2-((1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 135470144
methyl 5-(diethylcarbamoyl)-2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-4-methylthiophene-3-carboxylate
CID 2206083
methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}-5-phenylthiophene-3-carboxylate
CID 1295382
methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2207123
dimethyl 3-methyl-5-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}thiophene-2,4-dicarboxylate
CID 2211104
Methyl 2-{[({4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl}amino)thioxomethyl]amino}-5-ethylthiophene-3-carboxylate
CID 1294873
methyl 4-ethyl-5-methyl-2-({[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)thiophene-3-carboxylate
CID 2211171
methyl 5-(dimethylcarbamoyl)-4-methyl-2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}thiophene-3-carboxylate
CID 2207768
methyl 2-({[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-4-yl]carbamothioyl}amino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2211106
Methyl 4-ethyl-2-{[({1-[(2-fluorophenyl)methyl]pyrazol-3-yl}amino)thioxomethyl]amino}-5-methylthiophene-3-carboxylate
CID 5186733
Methyl 5-(dimethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19677169
Methyl 5-(diethylcarbamoyl)-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19677170

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate (CID 2211576) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is NDTKEPZGXZBJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N5O3S2/c1-8-11(20(33)34-4)18(36-17(8)19(32)30(2)3)28-21(35)27-10-5-6-31(29-10)7-9-12(22)14(24)16(26)15(25)13(9)23/h5-6H,7H2,1-4H3,(H2,27,28,29,35).
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 547.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2211576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).