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

C22H23NOS — CID 10450498

IUPAC6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCSc1ccc(C2=C(c3ccc(C)cc3)C(=O)N3CCCC3C2)cc1
InChIInChI=1S/C22H23NOS/c1-15-5-7-17(8-6-15)21-20(16-9-11-19(25-2)12-10-16)14-18-4-3-13-23(18)22(21)24/h5-12,18H,3-4,13-14H2,1-2H3
InChIKeyGLMLLAFWCIQJNH-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.02
Rot. Bonds3

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

6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 10450498) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is 6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID10450498
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC Name6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCSc1ccc(C2=C(c3ccc(C)cc3)C(=O)N3CCCC3C2)cc1
InChIInChI=1S/C22H23NOS/c1-15-5-7-17(8-6-15)21-20(16-9-11-19(25-2)12-10-16)14-18-4-3-13-23(18)22(21)24/h5-12,18H,3-4,13-14H2,1-2H3
InChIKeyGLMLLAFWCIQJNH-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of 6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 10450498) is 6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for 6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for 6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CSc1ccc(C2=C(c3ccc(C)cc3)C(=O)N3CCCC3C2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is GLMLLAFWCIQJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NOS/c1-15-5-7-17(8-6-15)21-20(16-9-11-19(25-2)12-10-16)14-18-4-3-13-23(18)22(21)24/h5-12,18H,3-4,13-14H2,1-2H3.
What are the key properties of 6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 349.50 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 10450498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).