6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

C28H28FN3O5S — CID 86696061

About 6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 86696061) has the molecular formula C28H28FN3O5S and a molecular weight of 537.61 g/mol. Its IUPAC name is 6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

• Compound Name: 6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• PubChem CID: 86696061
• Molecular Formula: C28H28FN3O5S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.17
• IUPAC Name: 6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(N)c(CCO)c3)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C28H28FN3O5S/c1-31-28(34)26-22-13-21(17-3-4-17)24(14-25(22)37-27(26)18-5-7-20(29)8-6-18)32(38(35)36)15-16-2-9-23(30)19(12-16)10-11-33/h2,5-9,12-14,17,33H,3-4,10-11,15,30H2,1H3,(H,31,34)(H,35,36)
• InChIKey: PJVFENWFOKWITI-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 129.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The IUPAC name of 6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (CID 86696061) is 6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

What is the SMILES notation for 6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The canonical SMILES for 6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(N)c(CCO)c3)S(=O)O)c(C3CC3)cc12.

What is the InChIKey of 6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The InChIKey is PJVFENWFOKWITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5S/c1-31-28(34)26-22-13-21(17-3-4-17)24(14-25(22)37-27(26)18-5-7-20(29)8-6-18)32(38(35)36)15-16-2-9-23(30)19(12-16)10-11-33/h2,5-9,12-14,17,33H,3-4,10-11,15,30H2,1H3,(H,31,34)(H,35,36).

What are the key properties of 6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 537.61 g/mol, XLogP of 4.74, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-amino-3-(2-hydroxyethyl)phenyl]methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 86696061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).