(8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C22H25NO2S — CID 11122155

IUPAC(8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCOc1ccc(C2C(=O)N3CCC[C@H]3CC2CSc2ccccc2)cc1
InChIInChI=1S/C22H25NO2S/c1-25-19-11-9-16(10-12-19)21-17(15-26-20-7-3-2-4-8-20)14-18-6-5-13-23(18)22(21)24/h2-4,7-12,17-18,21H,5-6,13-15H2,1H3/t17?,18-,21?/m0/s1
InChIKeyFQTJMXLOUPDACZ-WBTXTPOCSA-N
MW367.51 g/mol
LogP4.58
Rot. Bonds5

About (8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 11122155) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is (8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID11122155
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name(8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCOc1ccc(C2C(=O)N3CCC[C@H]3CC2CSc2ccccc2)cc1
InChIInChI=1S/C22H25NO2S/c1-25-19-11-9-16(10-12-19)21-17(15-26-20-7-3-2-4-8-20)14-18-6-5-13-23(18)22(21)24/h2-4,7-12,17-18,21H,5-6,13-15H2,1H3/t17?,18-,21?/m0/s1
InChIKeyFQTJMXLOUPDACZ-WBTXTPOCSA-N
XLogP4.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 11122155) is (8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is COc1ccc(C2C(=O)N3CCC[C@H]3CC2CSc2ccccc2)cc1.
What is the InChIKey of (8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is FQTJMXLOUPDACZ-WBTXTPOCSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-25-19-11-9-16(10-12-19)21-17(15-26-20-7-3-2-4-8-20)14-18-6-5-13-23(18)22(21)24/h2-4,7-12,17-18,21H,5-6,13-15H2,1H3/t17?,18-,21?/m0/s1.
What are the key properties of (8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 367.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-6-(4-methoxyphenyl)-7-(phenylsulfanylmethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 11122155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).