methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H27FN4O2S2 — CID 3255025

About methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3255025) has the molecular formula C24H27FN4O2S2 and a molecular weight of 486.64 g/mol. Its IUPAC name is methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3255025
• Molecular Formula: C24H27FN4O2S2
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.16
• IUPAC Name: methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)sc2c1CCC(C)C2
• InChI: InChI=1S/C24H27FN4O2S2/c1-13-5-10-18-19(11-13)33-22(20(18)23(30)31-4)27-24(32)26-21-14(2)28-29(15(21)3)12-16-6-8-17(25)9-7-16/h6-9,13H,5,10-12H2,1-4H3,(H2,26,27,32)
• InChIKey: WHBPRLGIPNVEHF-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3255025) is methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)sc2c1CCC(C)C2.

What is the InChIKey of methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is WHBPRLGIPNVEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S2/c1-13-5-10-18-19(11-13)33-22(20(18)23(30)31-4)27-24(32)26-21-14(2)28-29(15(21)3)12-16-6-8-17(25)9-7-16/h6-9,13H,5,10-12H2,1-4H3,(H2,26,27,32).

What are the key properties of methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 486.64 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3255025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).