O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate

C29H28FN7O4S2 — CID 154196842

About O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate

O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate (PubChem CID 154196842) has the molecular formula C29H28FN7O4S2 and a molecular weight of 621.72 g/mol. Its IUPAC name is O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate.

Molecular Properties

• Compound Name: O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate
• PubChem CID: 154196842
• Molecular Formula: C29H28FN7O4S2
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.16
• IUPAC Name: O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate
• SMILES: CS(=O)(=O)N(CCCC(N)=NOC(=S)n1ccnc1)c1cc2oc(-c3ccc(F)cc3)c(-c3ncc[nH]3)c2cc1C1CC1
• InChI: InChI=1S/C29H28FN7O4S2/c1-43(38,39)37(13-2-3-25(31)35-41-29(42)36-14-12-32-17-36)23-16-24-22(15-21(23)18-4-5-18)26(28-33-10-11-34-28)27(40-24)19-6-8-20(30)9-7-19/h6-12,14-18H,2-5,13H2,1H3,(H2,31,35)(H,33,34)
• InChIKey: WOMNSHVZEUDBOZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 144.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate?

The IUPAC name of O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate (CID 154196842) is O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate.

What is the SMILES notation for O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate?

The canonical SMILES for O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate is CS(=O)(=O)N(CCCC(N)=NOC(=S)n1ccnc1)c1cc2oc(-c3ccc(F)cc3)c(-c3ncc[nH]3)c2cc1C1CC1.

What is the InChIKey of O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate?

The InChIKey is WOMNSHVZEUDBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O4S2/c1-43(38,39)37(13-2-3-25(31)35-41-29(42)36-14-12-32-17-36)23-16-24-22(15-21(23)18-4-5-18)26(28-33-10-11-34-28)27(40-24)19-6-8-20(30)9-7-19/h6-12,14-18H,2-5,13H2,1H3,(H2,31,35)(H,33,34).

What are the key properties of O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate?

O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate has a molecular weight of 621.72 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for O-[[1-amino-4-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)-1-benzofuran-6-yl]-methylsulfonylamino]butylidene]amino] imidazole-1-carbothioate is sourced from PubChem (CID 154196842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).