(C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate

C29H31N3O4S — CID 142029351

About (C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate

(C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate (PubChem CID 142029351) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is (C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate.

Molecular Properties

• Compound Name: (C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate
• PubChem CID: 142029351
• Molecular Formula: C29H31N3O4S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.20
• IUPAC Name: (C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate
• SMILES: [H]/N=C(/O/C(=N\[H])c1cc2c(OC[C@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2o1)SC
• InChI: InChI=1S/C29H31N3O4S/c1-37-29(31)36-28(30)27-16-24-25(7-4-8-26(24)35-27)34-18-23(33)17-32-13-11-20(12-14-32)22-10-9-19-5-2-3-6-21(19)15-22/h2-10,15-16,20,23,30-31,33H,11-14,17-18H2,1H3/b30-28-,31-29-/t23-/m1/s1
• InChIKey: STSDDOAHPSQHTF-VAFKYMCOSA-N
• XLogP: 5.85
• TPSA: 102.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate?

The IUPAC name of (C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate (CID 142029351) is (C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate.

What is the SMILES notation for (C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate?

The canonical SMILES for (C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate is [H]/N=C(/O/C(=N\[H])c1cc2c(OC[C@H](O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2o1)SC.

What is the InChIKey of (C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate?

The InChIKey is STSDDOAHPSQHTF-VAFKYMCOSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-37-29(31)36-28(30)27-16-24-25(7-4-8-26(24)35-27)34-18-23(33)17-32-13-11-20(12-14-32)22-10-9-19-5-2-3-6-21(19)15-22/h2-10,15-16,20,23,30-31,33H,11-14,17-18H2,1H3/b30-28-,31-29-/t23-/m1/s1.

What are the key properties of (C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate?

(C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate has a molecular weight of 517.65 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (C-methylsulfanylcarbonimidoyl) 4-[(2R)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboximidate is sourced from PubChem (CID 142029351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).