methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate

C22H25FN4O2S2 — CID 5184238

IUPACmethyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c1C(=O)OC
InChIInChI=1S/C22H25FN4O2S2/c1-6-17-14(4)31-20(18(17)21(28)29-5)25-22(30)24-19-12(2)26-27(13(19)3)11-15-7-9-16(23)10-8-15/h7-10H,6,11H2,1-5H3,(H2,24,25,30)
InChIKeyGOEGIYMWQJPTDI-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.22
Rot. Bonds6

About methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate

methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 5184238) has the molecular formula C22H25FN4O2S2 and a molecular weight of 460.60 g/mol. Its IUPAC name is methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID5184238
Molecular FormulaC22H25FN4O2S2
Molecular Weight460.60 g/mol
Exact Mass460.14
IUPAC Namemethyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c1C(=O)OC
InChIInChI=1S/C22H25FN4O2S2/c1-6-17-14(4)31-20(18(17)21(28)29-5)25-22(30)24-19-12(2)26-27(13(19)3)11-15-7-9-16(23)10-8-15/h7-10H,6,11H2,1-5H3,(H2,24,25,30)
InChIKeyGOEGIYMWQJPTDI-UHFFFAOYSA-N
XLogP5.22
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 5184238) is methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is GOEGIYMWQJPTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S2/c1-6-17-14(4)31-20(18(17)21(28)29-5)25-22(30)24-19-12(2)26-27(13(19)3)11-15-7-9-16(23)10-8-15/h7-10H,6,11H2,1-5H3,(H2,24,25,30).
What are the key properties of methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 5184238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).