8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one

C22H27NO2S — CID 122633953

IUPAC8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one
SMILESCSc1ccc(OCC2CC2)c(-c2cc(C)c(=O)n3c2CC(C)(C)C3)c1
InChIInChI=1S/C22H27NO2S/c1-14-9-17(19-11-22(2,3)13-23(19)21(14)24)18-10-16(26-4)7-8-20(18)25-12-15-5-6-15/h7-10,15H,5-6,11-13H2,1-4H3
InChIKeyVLMXKWFVBMXCQN-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.92
Rot. Bonds5

About 8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one

8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one (PubChem CID 122633953) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one.

Molecular Properties

Compound Name8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one
PubChem CID122633953
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one
SMILESCSc1ccc(OCC2CC2)c(-c2cc(C)c(=O)n3c2CC(C)(C)C3)c1
InChIInChI=1S/C22H27NO2S/c1-14-9-17(19-11-22(2,3)13-23(19)21(14)24)18-10-16(26-4)7-8-20(18)25-12-15-5-6-15/h7-10,15H,5-6,11-13H2,1-4H3
InChIKeyVLMXKWFVBMXCQN-UHFFFAOYSA-N
XLogP4.92
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one?
The IUPAC name of 8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one (CID 122633953) is 8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one.
What is the SMILES notation for 8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one?
The canonical SMILES for 8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one is CSc1ccc(OCC2CC2)c(-c2cc(C)c(=O)n3c2CC(C)(C)C3)c1.
What is the InChIKey of 8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one?
The InChIKey is VLMXKWFVBMXCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S/c1-14-9-17(19-11-22(2,3)13-23(19)21(14)24)18-10-16(26-4)7-8-20(18)25-12-15-5-6-15/h7-10,15H,5-6,11-13H2,1-4H3.
What are the key properties of 8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one?
8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one has a molecular weight of 369.53 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one is sourced from PubChem (CID 122633953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).