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

C33H29FN2O5S — CID 71258616

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

5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[(4-phenylmethoxyphenyl)methyl-sulfinoamino]-1-benzofuran (PubChem CID 71258616) has the molecular formula C33H29FN2O5S and a molecular weight of 584.67 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[(4-phenylmethoxyphenyl)methyl-sulfinoamino]-1-benzofuran.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[(4-phenylmethoxyphenyl)methyl-sulfinoamino]-1-benzofuran
• PubChem CID: 71258616
• Molecular Formula: C33H29FN2O5S
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.18
• IUPAC Name: 5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[(4-phenylmethoxyphenyl)methyl-sulfinoamino]-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(OCc4ccccc4)cc3)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C33H29FN2O5S/c1-35-33(37)31-28-17-27(23-9-10-23)29(18-30(28)41-32(31)24-11-13-25(34)14-12-24)36(42(38)39)19-21-7-15-26(16-8-21)40-20-22-5-3-2-4-6-22/h2-8,11-18,23H,9-10,19-20H2,1H3,(H,35,37)(H,38,39)
• InChIKey: LMIVBBXEXVMARQ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 92.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[(4-phenylmethoxyphenyl)methyl-sulfinoamino]-1-benzofuran (CID 71258616) is 5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[(4-phenylmethoxyphenyl)methyl-sulfinoamino]-1-benzofuran.

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

The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[(4-phenylmethoxyphenyl)methyl-sulfinoamino]-1-benzofuran is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(OCc4ccccc4)cc3)S(=O)O)c(C3CC3)cc12.

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

The InChIKey is LMIVBBXEXVMARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN2O5S/c1-35-33(37)31-28-17-27(23-9-10-23)29(18-30(28)41-32(31)24-11-13-25(34)14-12-24)36(42(38)39)19-21-7-15-26(16-8-21)40-20-22-5-3-2-4-6-22/h2-8,11-18,23H,9-10,19-20H2,1H3,(H,35,37)(H,38,39).

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

5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[(4-phenylmethoxyphenyl)methyl-sulfinoamino]-1-benzofuran has a molecular weight of 584.67 g/mol, XLogP of 7.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[(4-phenylmethoxyphenyl)methyl-sulfinoamino]-1-benzofuran is sourced from PubChem (CID 71258616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).