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

C25H25FN3O7S- — CID 122573171

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

5-cyclopropyl-2-(4-fluorophenyl)-6-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-1-benzofuran (PubChem CID 122573171) has the molecular formula C25H25FN3O7S- and a molecular weight of 530.55 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-6-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-1-benzofuran.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-(4-fluorophenyl)-6-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-1-benzofuran
• PubChem CID: 122573171
• Molecular Formula: C25H25FN3O7S-
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.14
• IUPAC Name: 5-cyclopropyl-2-(4-fluorophenyl)-6-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-1-benzofuran
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CN(CC(=O)NCC(=O)OC)S(=O)[O-])c(C3CC3)cc12
• InChI: InChI=1S/C25H26FN3O7S/c1-27-25(32)23-19-10-18(14-3-4-14)16(9-20(19)36-24(23)15-5-7-17(26)8-6-15)12-29(37(33)34)13-21(30)28-11-22(31)35-2/h5-10,14H,3-4,11-13H2,1-2H3,(H,27,32)(H,28,30)(H,33,34)/p-1
• InChIKey: FWDCGFRIIHFFEF-UHFFFAOYSA-M
• XLogP: 2.36
• TPSA: 141.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-6-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-1-benzofuran?

The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-1-benzofuran (CID 122573171) is 5-cyclopropyl-2-(4-fluorophenyl)-6-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-1-benzofuran.

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

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

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

The InChIKey is FWDCGFRIIHFFEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26FN3O7S/c1-27-25(32)23-19-10-18(14-3-4-14)16(9-20(19)36-24(23)15-5-7-17(26)8-6-15)12-29(37(33)34)13-21(30)28-11-22(31)35-2/h5-10,14H,3-4,11-13H2,1-2H3,(H,27,32)(H,28,30)(H,33,34)/p-1.

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

5-cyclopropyl-2-(4-fluorophenyl)-6-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-1-benzofuran has a molecular weight of 530.55 g/mol, XLogP of 2.36, 10 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-[[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-1-benzofuran is sourced from PubChem (CID 122573171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).