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

C20H17F5N4O2S2 — CID 2211171

IUPACmethyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1C(=O)OC
InChIInChI=1S/C20H17F5N4O2S2/c1-4-9-8(2)33-18(12(9)19(30)31-3)27-20(32)26-11-5-6-29(28-11)7-10-13(21)15(23)17(25)16(24)14(10)22/h5-6H,4,7H2,1-3H3,(H2,26,27,28,32)
InChIKeyHPQPKBNTRKIXIT-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.15
Rot. Bonds6

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

methyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 2211171) has the molecular formula C20H17F5N4O2S2 and a molecular weight of 504.51 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
PubChem CID2211171
Molecular FormulaC20H17F5N4O2S2
Molecular Weight504.51 g/mol
Exact Mass504.07
IUPAC Namemethyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1C(=O)OC
InChIInChI=1S/C20H17F5N4O2S2/c1-4-9-8(2)33-18(12(9)19(30)31-3)27-20(32)26-11-5-6-29(28-11)7-10-13(21)15(23)17(25)16(24)14(10)22/h5-6H,4,7H2,1-3H3,(H2,26,27,28,32)
InChIKeyHPQPKBNTRKIXIT-UHFFFAOYSA-N
XLogP5.15
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1-Benzyl-1H-pyrazol-3-yl)-ureido]-5-tert-butyl-thiophene-2-carboxylic acid methyl ester
CID 44326530
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 4-ethyl-5-methyl-2-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}thiophene-3-carboxylate
CID 2212575
Ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2816733
Methyl 2-{[({4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl}amino)thioxomethyl]amino}-5-ethylthiophene-3-carboxylate
CID 1294873
methyl 2-({[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-4-yl]carbamothioyl}amino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 1295838
methyl 5-(dimethylcarbamoyl)-4-methyl-2-({[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)thiophene-3-carboxylate
CID 2211576
methyl 2-({[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3254818
methyl 5-(dimethylcarbamoyl)-4-methyl-2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}thiophene-3-carboxylate
CID 2207768
ethyl 2-({[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3271115

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate (CID 2211171) is methyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate is CCc1c(C)sc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is HPQPKBNTRKIXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4O2S2/c1-4-9-8(2)33-18(12(9)19(30)31-3)27-20(32)26-11-5-6-29(28-11)7-10-13(21)15(23)17(25)16(24)14(10)22/h5-6H,4,7H2,1-3H3,(H2,26,27,28,32).
What are the key properties of methyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
methyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 504.51 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-methyl-2-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2211171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).