2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

C26H31NO2S — CID 54220973

IUPAC2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCCCOc1ccccc1Sc1ccc2occ(C3CCN4CCCCC4C3)c2c1
InChIInChI=1S/C26H31NO2S/c1-2-15-28-25-8-3-4-9-26(25)30-21-10-11-24-22(17-21)23(18-29-24)19-12-14-27-13-6-5-7-20(27)16-19/h3-4,8-11,17-20H,2,5-7,12-16H2,1H3
InChIKeyQCOIPCMQROMHEG-UHFFFAOYSA-N
MW421.61 g/mol
LogP7.10
Rot. Bonds6

About 2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 54220973) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID54220973
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCCCOc1ccccc1Sc1ccc2occ(C3CCN4CCCCC4C3)c2c1
InChIInChI=1S/C26H31NO2S/c1-2-15-28-25-8-3-4-9-26(25)30-21-10-11-24-22(17-21)23(18-29-24)19-12-14-27-13-6-5-7-20(27)16-19/h3-4,8-11,17-20H,2,5-7,12-16H2,1H3
InChIKeyQCOIPCMQROMHEG-UHFFFAOYSA-N
XLogP7.10
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of 2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 54220973) is 2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for 2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for 2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is CCCOc1ccccc1Sc1ccc2occ(C3CCN4CCCCC4C3)c2c1.
What is the InChIKey of 2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is QCOIPCMQROMHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-2-15-28-25-8-3-4-9-26(25)30-21-10-11-24-22(17-21)23(18-29-24)19-12-14-27-13-6-5-7-20(27)16-19/h3-4,8-11,17-20H,2,5-7,12-16H2,1H3.
What are the key properties of 2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine has a molecular weight of 421.61 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-propoxyphenyl)sulfanyl-1-benzofuran-3-yl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 54220973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).