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

C19H19NOS2 — CID 24857935

IUPAC7-(4-methylsulfanylphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCSc1ccc(C2=C(c3ccsc3)C(=O)N3CCCC3C2)cc1
InChIInChI=1S/C19H19NOS2/c1-22-16-6-4-13(5-7-16)17-11-15-3-2-9-20(15)19(21)18(17)14-8-10-23-12-14/h4-8,10,12,15H,2-3,9,11H2,1H3
InChIKeyDFEYQPWREWRCLY-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.78
Rot. Bonds3

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

7-(4-methylsulfanylphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 24857935) has the molecular formula C19H19NOS2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 7-(4-methylsulfanylphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name7-(4-methylsulfanylphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
PubChem CID24857935
Molecular FormulaC19H19NOS2
Molecular Weight341.50 g/mol
Exact Mass341.09
IUPAC Name7-(4-methylsulfanylphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
SMILESCSc1ccc(C2=C(c3ccsc3)C(=O)N3CCCC3C2)cc1
InChIInChI=1S/C19H19NOS2/c1-22-16-6-4-13(5-7-16)17-11-15-3-2-9-20(15)19(21)18(17)14-8-10-23-12-14/h4-8,10,12,15H,2-3,9,11H2,1H3
InChIKeyDFEYQPWREWRCLY-UHFFFAOYSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.78
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-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The IUPAC name of 7-(4-methylsulfanylphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 24857935) is 7-(4-methylsulfanylphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one.
What is the SMILES notation for 7-(4-methylsulfanylphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The canonical SMILES for 7-(4-methylsulfanylphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is CSc1ccc(C2=C(c3ccsc3)C(=O)N3CCCC3C2)cc1.
What is the InChIKey of 7-(4-methylsulfanylphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
The InChIKey is DFEYQPWREWRCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS2/c1-22-16-6-4-13(5-7-16)17-11-15-3-2-9-20(15)19(21)18(17)14-8-10-23-12-14/h4-8,10,12,15H,2-3,9,11H2,1H3.
What are the key properties of 7-(4-methylsulfanylphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one?
7-(4-methylsulfanylphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 341.50 g/mol, XLogP of 4.78, 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-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 24857935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).