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

C22H23FN4O4S2 — CID 19677171

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

dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19677171) has the molecular formula C22H23FN4O4S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 19677171
• Molecular Formula: C22H23FN4O4S2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.11
• IUPAC Name: dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: COC(=O)c1sc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C(=O)OC)c1C
• InChI: InChI=1S/C22H23FN4O4S2/c1-11-16(20(28)30-4)19(33-18(11)21(29)31-5)25-22(32)24-17-12(2)26-27(13(17)3)10-14-6-8-15(23)9-7-14/h6-9H,10H2,1-5H3,(H2,24,25,32)
• InChIKey: NTBLLOIMZRECOC-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19677171) is dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C(=O)OC)c1C.

What is the InChIKey of dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is NTBLLOIMZRECOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S2/c1-11-16(20(28)30-4)19(33-18(11)21(29)31-5)25-22(32)24-17-12(2)26-27(13(17)3)10-14-6-8-15(23)9-7-14/h6-9H,10H2,1-5H3,(H2,24,25,32).

What are the key properties of dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?

dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 490.58 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19677171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).