3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C23H22N2O2S — CID 14580042

IUPAC3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C23H22N2O2S/c26-28(27)22-11-5-9-20-8-4-10-21(23(20)22)25(28)17-16-24-14-12-19(13-15-24)18-6-2-1-3-7-18/h1-12H,13-17H2
InChIKeyGGWHOXVBCOIHCB-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.14
Rot. Bonds4

About 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 14580042) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID14580042
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C23H22N2O2S/c26-28(27)22-11-5-9-20-8-4-10-21(23(20)22)25(28)17-16-24-14-12-19(13-15-24)18-6-2-1-3-7-18/h1-12H,13-17H2
InChIKeyGGWHOXVBCOIHCB-UHFFFAOYSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 14580042) is 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1CCN1CC=C(c2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is GGWHOXVBCOIHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c26-28(27)22-11-5-9-20-8-4-10-21(23(20)22)25(28)17-16-24-14-12-19(13-15-24)18-6-2-1-3-7-18/h1-12H,13-17H2.
What are the key properties of 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 390.51 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 14580042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).