5-cyclopropyl-2-(4-fluorophenyl)-6-[(3-methoxycarbonyl-4-nitro-N-sulfinoanilino)methyl]-3-(methylcarbamoyl)-1-benzofuran

C28H24FN3O8S — CID 71258739

About 5-cyclopropyl-2-(4-fluorophenyl)-6-[(3-methoxycarbonyl-4-nitro-N-sulfinoanilino)methyl]-3-(methylcarbamoyl)-1-benzofuran

5-cyclopropyl-2-(4-fluorophenyl)-6-[(3-methoxycarbonyl-4-nitro-N-sulfinoanilino)methyl]-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 71258739) has the molecular formula C28H24FN3O8S and a molecular weight of 581.58 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-6-[(3-methoxycarbonyl-4-nitro-N-sulfinoanilino)methyl]-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-(4-fluorophenyl)-6-[(3-methoxycarbonyl-4-nitro-N-sulfinoanilino)methyl]-3-(methylcarbamoyl)-1-benzofuran
• PubChem CID: 71258739
• Molecular Formula: C28H24FN3O8S
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.13
• IUPAC Name: 5-cyclopropyl-2-(4-fluorophenyl)-6-[(3-methoxycarbonyl-4-nitro-N-sulfinoanilino)methyl]-3-(methylcarbamoyl)-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(c3ccc([N+](=O)[O-])c(C(=O)OC)c3)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C28H24FN3O8S/c1-30-27(33)25-22-13-20(15-3-4-15)17(11-24(22)40-26(25)16-5-7-18(29)8-6-16)14-31(41(37)38)19-9-10-23(32(35)36)21(12-19)28(34)39-2/h5-13,15H,3-4,14H2,1-2H3,(H,30,33)(H,37,38)
• InChIKey: RKABCVXFXVDLCQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 152.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	5.31
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': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[(3-methoxycarbonyl-4-nitro-N-sulfinoanilino)methyl]-3-(methylcarbamoyl)-1-benzofuran?

The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[(3-methoxycarbonyl-4-nitro-N-sulfinoanilino)methyl]-3-(methylcarbamoyl)-1-benzofuran (CID 71258739) is 5-cyclopropyl-2-(4-fluorophenyl)-6-[(3-methoxycarbonyl-4-nitro-N-sulfinoanilino)methyl]-3-(methylcarbamoyl)-1-benzofuran.

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

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

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

The InChIKey is RKABCVXFXVDLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O8S/c1-30-27(33)25-22-13-20(15-3-4-15)17(11-24(22)40-26(25)16-5-7-18(29)8-6-16)14-31(41(37)38)19-9-10-23(32(35)36)21(12-19)28(34)39-2/h5-13,15H,3-4,14H2,1-2H3,(H,30,33)(H,37,38).

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

5-cyclopropyl-2-(4-fluorophenyl)-6-[(3-methoxycarbonyl-4-nitro-N-sulfinoanilino)methyl]-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 581.58 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-(4-fluorophenyl)-6-[(3-methoxycarbonyl-4-nitro-N-sulfinoanilino)methyl]-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 71258739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).