16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C23H17NOS — CID 145313415

IUPAC16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESCS(=O)c1ccccc1-c1ccc2cccc3c2c1-c1ccccc1N3
InChIInChI=1S/C23H17NOS/c1-26(25)21-12-5-3-8-16(21)17-14-13-15-7-6-11-20-22(15)23(17)18-9-2-4-10-19(18)24-20/h2-14,24H,1H3
InChIKeyLBZYHZZCJISTOY-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.97
Rot. Bonds2

About 16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 145313415) has the molecular formula C23H17NOS and a molecular weight of 355.46 g/mol. Its IUPAC name is 16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID145313415
Molecular FormulaC23H17NOS
Molecular Weight355.46 g/mol
Exact Mass355.10
IUPAC Name16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESCS(=O)c1ccccc1-c1ccc2cccc3c2c1-c1ccccc1N3
InChIInChI=1S/C23H17NOS/c1-26(25)21-12-5-3-8-16(21)17-14-13-15-7-6-11-20-22(15)23(17)18-9-2-4-10-19(18)24-20/h2-14,24H,1H3
InChIKeyLBZYHZZCJISTOY-UHFFFAOYSA-N
XLogP5.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 145313415) is 16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is CS(=O)c1ccccc1-c1ccc2cccc3c2c1-c1ccccc1N3.
What is the InChIKey of 16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is LBZYHZZCJISTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NOS/c1-26(25)21-12-5-3-8-16(21)17-14-13-15-7-6-11-20-22(15)23(17)18-9-2-4-10-19(18)24-20/h2-14,24H,1H3.
What are the key properties of 16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 355.46 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2-methylsulfinylphenyl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 145313415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).