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

C20H20N2OS — CID 44586120

IUPAC7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCSc1ccc(C2=C(c3ccncc3)C(=O)N3CCCC3C2)cc1
InChIInChI=1S/C20H20N2OS/c1-24-17-6-4-14(5-7-17)18-13-16-3-2-12-22(16)20(23)19(18)15-8-10-21-11-9-15/h4-11,16H,2-3,12-13H2,1H3
InChIKeyYXSIPMYIWVGNRN-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.11
Rot. Bonds3

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

7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 44586120) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID44586120
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCSc1ccc(C2=C(c3ccncc3)C(=O)N3CCCC3C2)cc1
InChIInChI=1S/C20H20N2OS/c1-24-17-6-4-14(5-7-17)18-13-16-3-2-12-22(16)20(23)19(18)15-8-10-21-11-9-15/h4-11,16H,2-3,12-13H2,1H3
InChIKeyYXSIPMYIWVGNRN-UHFFFAOYSA-N
XLogP4.11
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of 7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 44586120) is 7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for 7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for 7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CSc1ccc(C2=C(c3ccncc3)C(=O)N3CCCC3C2)cc1.
What is the InChIKey of 7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is YXSIPMYIWVGNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-24-17-6-4-14(5-7-17)18-13-16-3-2-12-22(16)20(23)19(18)15-8-10-21-11-9-15/h4-11,16H,2-3,12-13H2,1H3.
What are the key properties of 7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 336.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfanylphenyl)-6-pyridin-4-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 44586120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).