2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid

C28H31NO7S2 — CID 121471794

About 2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid

2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid (PubChem CID 121471794) has the molecular formula C28H31NO7S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
• PubChem CID: 121471794
• Molecular Formula: C28H31NO7S2
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.15
• IUPAC Name: 2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
• SMILES: Cc1cc(OCCCS(C)(=O)=O)cc(CO)c1-c1cccc(COc2cc3c(cn2)C(CC(=O)O)CS3)c1
• InChI: InChI=1S/C28H31NO7S2/c1-18-9-23(35-7-4-8-38(2,33)34)11-21(15-30)28(18)20-6-3-5-19(10-20)16-36-26-13-25-24(14-29-26)22(17-37-25)12-27(31)32/h3,5-6,9-11,13-14,22,30H,4,7-8,12,15-17H2,1-2H3,(H,31,32)
• InChIKey: NLUNIHHZMLVEGF-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 123.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid?

The IUPAC name of 2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid (CID 121471794) is 2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid is Cc1cc(OCCCS(C)(=O)=O)cc(CO)c1-c1cccc(COc2cc3c(cn2)C(CC(=O)O)CS3)c1.

What is the InChIKey of 2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid?

The InChIKey is NLUNIHHZMLVEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO7S2/c1-18-9-23(35-7-4-8-38(2,33)34)11-21(15-30)28(18)20-6-3-5-19(10-20)16-36-26-13-25-24(14-29-26)22(17-37-25)12-27(31)32/h3,5-6,9-11,13-14,22,30H,4,7-8,12,15-17H2,1-2H3,(H,31,32).

What are the key properties of 2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid?

2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid has a molecular weight of 557.69 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 121471794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).