6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

C29H28FN3O6S — CID 86696059

About 6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran

6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 86696059) has the molecular formula C29H28FN3O6S and a molecular weight of 565.62 g/mol. Its IUPAC name is 6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

• Compound Name: 6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• PubChem CID: 86696059
• Molecular Formula: C29H28FN3O6S
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.17
• IUPAC Name: 6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(c3ccc(N)c(CC(=O)OC)c3)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C29H28FN3O6S/c1-32-29(35)27-23-14-22(16-3-4-16)19(12-25(23)39-28(27)17-5-7-20(30)8-6-17)15-33(40(36)37)21-9-10-24(31)18(11-21)13-26(34)38-2/h5-12,14,16H,3-4,13,15,31H2,1-2H3,(H,32,35)(H,36,37)
• InChIKey: PTNVAHUGNBLQBU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 135.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The IUPAC name of 6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran (CID 86696059) is 6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran.

What is the SMILES notation for 6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The canonical SMILES for 6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(c3ccc(N)c(CC(=O)OC)c3)S(=O)O)c(C3CC3)cc12.

What is the InChIKey of 6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

The InChIKey is PTNVAHUGNBLQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O6S/c1-32-29(35)27-23-14-22(16-3-4-16)19(12-25(23)39-28(27)17-5-7-20(30)8-6-17)15-33(40(36)37)21-9-10-24(31)18(11-21)13-26(34)38-2/h5-12,14,16H,3-4,13,15,31H2,1-2H3,(H,32,35)(H,36,37).

What are the key properties of 6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran?

6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 565.62 g/mol, XLogP of 4.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-amino-3-(2-methoxy-2-oxoethyl)-N-sulfinoanilino]methyl]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 86696059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).