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

C20H21FN4O2S2 — CID 19677214

IUPACmethyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)c1C(=O)OC
InChIInChI=1S/C20H21FN4O2S2/c1-4-16-12(2)29-18(17(16)19(26)27-3)24-20(28)23-15-9-22-25(11-15)10-13-5-7-14(21)8-6-13/h5-9,11H,4,10H2,1-3H3,(H2,23,24,28)
InChIKeyNZKODDFGESUJDQ-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.60
Rot. Bonds6

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

methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 19677214) has the molecular formula C20H21FN4O2S2 and a molecular weight of 432.55 g/mol. Its IUPAC name is methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID19677214
Molecular FormulaC20H21FN4O2S2
Molecular Weight432.55 g/mol
Exact Mass432.11
IUPAC Namemethyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)c1C(=O)OC
InChIInChI=1S/C20H21FN4O2S2/c1-4-16-12(2)29-18(17(16)19(26)27-3)24-20(28)23-15-9-22-25(11-15)10-13-5-7-14(21)8-6-13/h5-9,11H,4,10H2,1-3H3,(H2,23,24,28)
InChIKeyNZKODDFGESUJDQ-UHFFFAOYSA-N
XLogP4.60
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.60
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]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 19677214) is methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is NZKODDFGESUJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S2/c1-4-16-12(2)29-18(17(16)19(26)27-3)24-20(28)23-15-9-22-25(11-15)10-13-5-7-14(21)8-6-13/h5-9,11H,4,10H2,1-3H3,(H2,23,24,28).
What are the key properties of methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 4-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 4.60, 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]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19677214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).