6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C23H25NO3S — CID 10092098

IUPAC6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCOc1ccc(C2=C(c3ccc(SC)cc3)CC3CCCN3C2=O)cc1OC
InChIInChI=1S/C23H25NO3S/c1-26-20-11-8-16(13-21(20)27-2)22-19(15-6-9-18(28-3)10-7-15)14-17-5-4-12-24(17)23(22)25/h6-11,13,17H,4-5,12,14H2,1-3H3
InChIKeyHLIDWEHLACMVEO-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.73
Rot. Bonds5

About 6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one

6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 10092098) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID10092098
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCOc1ccc(C2=C(c3ccc(SC)cc3)CC3CCCN3C2=O)cc1OC
InChIInChI=1S/C23H25NO3S/c1-26-20-11-8-16(13-21(20)27-2)22-19(15-6-9-18(28-3)10-7-15)14-17-5-4-12-24(17)23(22)25/h6-11,13,17H,4-5,12,14H2,1-3H3
InChIKeyHLIDWEHLACMVEO-UHFFFAOYSA-N
XLogP4.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 10092098) is 6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is COc1ccc(C2=C(c3ccc(SC)cc3)CC3CCCN3C2=O)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is HLIDWEHLACMVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3S/c1-26-20-11-8-16(13-21(20)27-2)22-19(15-6-9-18(28-3)10-7-15)14-17-5-4-12-24(17)23(22)25/h6-11,13,17H,4-5,12,14H2,1-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 395.52 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 10092098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).