acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine

C30H34FNO4S2 — CID 144792241

About acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine

acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine (PubChem CID 144792241) has the molecular formula C30H34FNO4S2 and a molecular weight of 555.74 g/mol. Its IUPAC name is acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine.

Molecular Properties

• Compound Name: acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine
• PubChem CID: 144792241
• Molecular Formula: C30H34FNO4S2
• Molecular Weight: 555.74 g/mol
• Exact Mass: 555.19
• IUPAC Name: acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine
• SMILES: CC(=O)O.CSCCCOc1cc(C)c(-c2c(F)ccc3c2CCC3Oc2cc3c(cn2)CCS3)c(C)c1
• InChI: InChI=1S/C28H30FNO2S2.C2H4O2/c1-17-13-20(31-10-4-11-33-3)14-18(2)27(17)28-22-6-8-24(21(22)5-7-23(28)29)32-26-15-25-19(16-30-26)9-12-34-25;1-2(3)4/h5,7,13-16,24H,4,6,8-12H2,1-3H3;1H3,(H,3,4)
• InChIKey: ODMMFNXTTHUNMW-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.74
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine?

The IUPAC name of acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine (CID 144792241) is acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine.

What is the SMILES notation for acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine?

The canonical SMILES for acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine is CC(=O)O.CSCCCOc1cc(C)c(-c2c(F)ccc3c2CCC3Oc2cc3c(cn2)CCS3)c(C)c1.

What is the InChIKey of acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine?

The InChIKey is ODMMFNXTTHUNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO2S2.C2H4O2/c1-17-13-20(31-10-4-11-33-3)14-18(2)27(17)28-22-6-8-24(21(22)5-7-23(28)29)32-26-15-25-19(16-30-26)9-12-34-25;1-2(3)4/h5,7,13-16,24H,4,6,8-12H2,1-3H3;1H3,(H,3,4).

What are the key properties of acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine?

acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine has a molecular weight of 555.74 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine is sourced from PubChem (CID 144792241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).