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

C21H21NOS — CID 44586076

IUPAC7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCSc1ccc(C2=C(c3ccccc3)C(=O)N3CCCC3C2)cc1
InChIInChI=1S/C21H21NOS/c1-24-18-11-9-15(10-12-18)19-14-17-8-5-13-22(17)21(23)20(19)16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3
InChIKeyWCOJWIBHNOBFQF-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.71
Rot. Bonds3

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

7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 44586076) has the molecular formula C21H21NOS and a molecular weight of 335.47 g/mol. Its IUPAC name is 7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID44586076
Molecular FormulaC21H21NOS
Molecular Weight335.47 g/mol
Exact Mass335.13
IUPAC Name7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCSc1ccc(C2=C(c3ccccc3)C(=O)N3CCCC3C2)cc1
InChIInChI=1S/C21H21NOS/c1-24-18-11-9-15(10-12-18)19-14-17-8-5-13-22(17)21(23)20(19)16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3
InChIKeyWCOJWIBHNOBFQF-UHFFFAOYSA-N
XLogP4.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.71
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 7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of 7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 44586076) is 7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for 7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for 7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CSc1ccc(C2=C(c3ccccc3)C(=O)N3CCCC3C2)cc1.
What is the InChIKey of 7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is WCOJWIBHNOBFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOS/c1-24-18-11-9-15(10-12-18)19-14-17-8-5-13-22(17)21(23)20(19)16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13-14H2,1H3.
What are the key properties of 7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 335.47 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfanylphenyl)-6-phenyl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 44586076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).