7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine

C34H35N2O9S- — CID 168866828

About 7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine

7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine (PubChem CID 168866828) has the molecular formula C34H35N2O9S- and a molecular weight of 647.73 g/mol. Its IUPAC name is 7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: 7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine
• PubChem CID: 168866828
• Molecular Formula: C34H35N2O9S-
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.21
• IUPAC Name: 7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine
• SMILES: COc1cccc(OC)c1Oc1ccc(CCNS(=O)[O-])cc1-c1cn(C)c(=O)c2cc(-c3cc(C)c(OCCO)c(C)c3)oc12
• InChI: InChI=1S/C34H36N2O9S/c1-20-15-23(16-21(2)31(20)43-14-13-37)30-18-25-32(45-30)26(19-36(3)34(25)38)24-17-22(11-12-35-46(39)40)9-10-27(24)44-33-28(41-4)7-6-8-29(33)42-5/h6-10,15-19,35,37H,11-14H2,1-5H3,(H,39,40)/p-1
• InChIKey: QDGVSVSLRMPWPQ-UHFFFAOYSA-M
• XLogP: 5.19
• TPSA: 144.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine?

The IUPAC name of 7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine (CID 168866828) is 7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine.

What is the SMILES notation for 7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine?

The canonical SMILES for 7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine is COc1cccc(OC)c1Oc1ccc(CCNS(=O)[O-])cc1-c1cn(C)c(=O)c2cc(-c3cc(C)c(OCCO)c(C)c3)oc12.

What is the InChIKey of 7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine?

The InChIKey is QDGVSVSLRMPWPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H36N2O9S/c1-20-15-23(16-21(2)31(20)43-14-13-37)30-18-25-32(45-30)26(19-36(3)34(25)38)24-17-22(11-12-35-46(39)40)9-10-27(24)44-33-28(41-4)7-6-8-29(33)42-5/h6-10,15-19,35,37H,11-14H2,1-5H3,(H,39,40)/p-1.

What are the key properties of 7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine?

7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine has a molecular weight of 647.73 g/mol, XLogP of 5.19, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2,6-dimethoxyphenoxy)-5-[2-(sulfinatoamino)ethyl]phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methyl-4-oxofuro[3,2-c]pyridine is sourced from PubChem (CID 168866828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).