methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate

C23H19F4N3O5S2 — CID 19678377

About methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate

methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19678377) has the molecular formula C23H19F4N3O5S2 and a molecular weight of 557.55 g/mol. Its IUPAC name is methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
• PubChem CID: 19678377
• Molecular Formula: C23H19F4N3O5S2
• Molecular Weight: 557.55 g/mol
• Exact Mass: 557.07
• IUPAC Name: methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
• SMILES: COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H19F4N3O5S2/c1-34-20(31)18-11-17(7-13-5-3-2-4-6-13)37-19(18)29-22(36)28-14-8-15(30(32)33)10-16(9-14)35-12-23(26,27)21(24)25/h2-6,8-11,21H,7,12H2,1H3,(H2,28,29,36)
• InChIKey: GWTHROGMHWYJDL-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 102.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate?

The IUPAC name of methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate (CID 19678377) is methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate?

The canonical SMILES for methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1cc(Cc2ccccc2)sc1NC(=S)Nc1cc(OCC(F)(F)C(F)F)cc([N+](=O)[O-])c1.

What is the InChIKey of methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate?

The InChIKey is GWTHROGMHWYJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O5S2/c1-34-20(31)18-11-17(7-13-5-3-2-4-6-13)37-19(18)29-22(36)28-14-8-15(30(32)33)10-16(9-14)35-12-23(26,27)21(24)25/h2-6,8-11,21H,7,12H2,1H3,(H2,28,29,36).

What are the key properties of methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate?

methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 557.55 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-benzyl-2-[[3-nitro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19678377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).