2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid

C33H36ClN3O7S — CID 166471319

About 2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid

2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid (PubChem CID 166471319) has the molecular formula C33H36ClN3O7S and a molecular weight of 654.19 g/mol. Its IUPAC name is 2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid
• PubChem CID: 166471319
• Molecular Formula: C33H36ClN3O7S
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.20
• IUPAC Name: 2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(SN)c3)c(CNC(C)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.O=CO
• InChI: InChI=1S/C32H34ClN3O5S.CH2O2/c1-20(17-37)36-15-25-11-28(33)31(13-30(25)40-18-22-10-26(42-34)16-35-14-22)41-19-24-4-3-5-27(21(24)2)23-6-7-29-32(12-23)39-9-8-38-29;2-1-3/h3-7,10-14,16,20,36-37H,8-9,15,17-19,34H2,1-2H3;1H,(H,2,3)
• InChIKey: UBPGEHLNUVCYQY-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 145.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid?

The IUPAC name of 2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid (CID 166471319) is 2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid.

What is the SMILES notation for 2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid?

The canonical SMILES for 2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid is Cc1c(COc2cc(OCc3cncc(SN)c3)c(CNC(C)CO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.O=CO.

What is the InChIKey of 2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid?

The InChIKey is UBPGEHLNUVCYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O5S.CH2O2/c1-20(17-37)36-15-25-11-28(33)31(13-30(25)40-18-22-10-26(42-34)16-35-14-22)41-19-24-4-3-5-27(21(24)2)23-6-7-29-32(12-23)39-9-8-38-29;2-1-3/h3-7,10-14,16,20,36-37H,8-9,15,17-19,34H2,1-2H3;1H,(H,2,3).

What are the key properties of 2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid?

2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid has a molecular weight of 654.19 g/mol, XLogP of 5.78, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5-aminosulfanyl-3-pyridinyl)methoxy]-5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]propan-1-ol;formic acid is sourced from PubChem (CID 166471319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).