6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one

C15H17NOS — CID 90693423

IUPAC6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one
SMILESO=C1CCSc2cccc3c2N1C1CCCCC31
InChIInChI=1S/C15H17NOS/c17-14-8-9-18-13-7-3-5-11-10-4-1-2-6-12(10)16(14)15(11)13/h3,5,7,10,12H,1-2,4,6,8-9H2
InChIKeyREIJKTVKZQCSLT-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.56
Rot. Bonds

About 6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one

6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one (PubChem CID 90693423) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one.

Molecular Properties

Compound Name6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one
PubChem CID90693423
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one
SMILESO=C1CCSc2cccc3c2N1C1CCCCC31
InChIInChI=1S/C15H17NOS/c17-14-8-9-18-13-7-3-5-11-10-4-1-2-6-12(10)16(14)15(11)13/h3,5,7,10,12H,1-2,4,6,8-9H2
InChIKeyREIJKTVKZQCSLT-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one with MolForge

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Related Compounds

1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-2-one;5,11b,12,13-tetrahydroisoindolo[2,3-b][2]benzazepin-7-one;ethane
CID 162143843
12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208384
(11R,16S)-14-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302528
14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 22736072
(11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302551
1-[2-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]pyrrolidine-2,5-dione
CID 118894944
2-(4-oxo-6-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetic acid
CID 102053757
14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 22735768
(11R,16S)-14-[2-(4-fluorophenyl)ethyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302519
(11R,16S)-14-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302509
(7aR)-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[2,1-k]carbazol-1-one
CID 132551726
4-oxo-2,3-dihydrothiochromene-5-carboxylic acid
CID 130039203

Frequently Asked Questions

What is the IUPAC name of 6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one?
The IUPAC name of 6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one (CID 90693423) is 6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one.
What is the SMILES notation for 6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one?
The canonical SMILES for 6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one is O=C1CCSc2cccc3c2N1C1CCCCC31.
What is the InChIKey of 6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one?
The InChIKey is REIJKTVKZQCSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c17-14-8-9-18-13-7-3-5-11-10-4-1-2-6-12(10)16(14)15(11)13/h3,5,7,10,12H,1-2,4,6,8-9H2.
What are the key properties of 6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one?
6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one has a molecular weight of 259.37 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-10-azatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-9-one is sourced from PubChem (CID 90693423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).