2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid

C29H33NO6S2 — CID 121471804

About 2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid

2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid (PubChem CID 121471804) has the molecular formula C29H33NO6S2 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
• PubChem CID: 121471804
• Molecular Formula: C29H33NO6S2
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.17
• IUPAC Name: 2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
• SMILES: CCS(=O)(=O)CCCOc1cc(C)c(-c2cccc(COc3cc4c(cn3)C(CC(=O)O)CS4)c2)c(C)c1
• InChI: InChI=1S/C29H33NO6S2/c1-4-38(33,34)10-6-9-35-24-11-19(2)29(20(3)12-24)22-8-5-7-21(13-22)17-36-27-15-26-25(16-30-27)23(18-37-26)14-28(31)32/h5,7-8,11-13,15-16,23H,4,6,9-10,14,17-18H2,1-3H3,(H,31,32)
• InChIKey: PJBGHNSFWYNDCW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid?

The IUPAC name of 2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid (CID 121471804) is 2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid.

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

The canonical SMILES for 2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid is CCS(=O)(=O)CCCOc1cc(C)c(-c2cccc(COc3cc4c(cn3)C(CC(=O)O)CS4)c2)c(C)c1.

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

The InChIKey is PJBGHNSFWYNDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6S2/c1-4-38(33,34)10-6-9-35-24-11-19(2)29(20(3)12-24)22-8-5-7-21(13-22)17-36-27-15-26-25(16-30-27)23(18-37-26)14-28(31)32/h5,7-8,11-13,15-16,23H,4,6,9-10,14,17-18H2,1-3H3,(H,31,32).

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

2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid has a molecular weight of 555.72 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[4-(3-ethylsulfonylpropoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 121471804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).