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

C21H23FN4O2S2 — CID 19677156

IUPACmethyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)s1
InChIInChI=1S/C21H23FN4O2S2/c1-5-16-10-17(20(27)28-4)19(30-16)24-21(29)23-18-12(2)25-26(13(18)3)11-14-6-8-15(22)9-7-14/h6-10H,5,11H2,1-4H3,(H2,23,24,29)
InChIKeyJPFHEOHQLMKWFU-UHFFFAOYSA-N
MW446.57 g/mol
LogP4.91
Rot. Bonds6

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

methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19677156) has the molecular formula C21H23FN4O2S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
PubChem CID19677156
Molecular FormulaC21H23FN4O2S2
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC Namemethyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)s1
InChIInChI=1S/C21H23FN4O2S2/c1-5-16-10-17(20(27)28-4)19(30-16)24-21(29)23-18-12(2)25-26(13(18)3)11-14-6-8-15(22)9-7-14/h6-10H,5,11H2,1-4H3,(H2,23,24,29)
InChIKeyJPFHEOHQLMKWFU-UHFFFAOYSA-N
XLogP4.91
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate (CID 19677156) is methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)s1.
What is the InChIKey of methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is JPFHEOHQLMKWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S2/c1-5-16-10-17(20(27)28-4)19(30-16)24-21(29)23-18-12(2)25-26(13(18)3)11-14-6-8-15(22)9-7-14/h6-10H,5,11H2,1-4H3,(H2,23,24,29).
What are the key properties of methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 446.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19677156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).