5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

C11H8N2OS3 — CID 15216033

IUPAC5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESO=c1c2c3c(sc2nc2sccn12)CSCC3
InChIInChI=1S/C11H8N2OS3/c14-10-8-6-1-3-15-5-7(6)17-9(8)12-11-13(10)2-4-16-11/h2,4H,1,3,5H2
InChIKeyLCEINOQAVNATFA-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.76
Rot. Bonds

About 5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one

5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (PubChem CID 15216033) has the molecular formula C11H8N2OS3 and a molecular weight of 280.40 g/mol. Its IUPAC name is 5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.

Molecular Properties

Compound Name5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
PubChem CID15216033
Molecular FormulaC11H8N2OS3
Molecular Weight280.40 g/mol
Exact Mass279.98
IUPAC Name5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
SMILESO=c1c2c3c(sc2nc2sccn12)CSCC3
InChIInChI=1S/C11H8N2OS3/c14-10-8-6-1-3-15-5-7(6)17-9(8)12-11-13(10)2-4-16-11/h2,4H,1,3,5H2
InChIKeyLCEINOQAVNATFA-UHFFFAOYSA-N
XLogP2.76
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-chloroethyl)-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 69071001
5-propyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 47290220
2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)-N-[1-(4-phenylphenyl)ethyl]acetamide
CID 42925710
6-methyl-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 14100430
7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxymethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2659879
N-(1-methoxypropan-2-yl)-2-(3-oxo-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)acetamide
CID 75413844
6-iodo-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66753571
6-benzyl-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 137304098
13-(morpholin-4-ium-4-ylmethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
CID 7155231
3-[[12-chloro-13-(4-methoxyphenyl)-5,8-dithia-10-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 139899576
(7S)-2,7-dimethyl-3-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1279893
6-propan-2-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 89382071

Frequently Asked Questions

What is the IUPAC name of 5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The IUPAC name of 5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one (CID 15216033) is 5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one.
What is the SMILES notation for 5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The canonical SMILES for 5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is O=c1c2c3c(sc2nc2sccn12)CSCC3.
What is the InChIKey of 5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
The InChIKey is LCEINOQAVNATFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS3/c14-10-8-6-1-3-15-5-7(6)17-9(8)12-11-13(10)2-4-16-11/h2,4H,1,3,5H2.
What are the key properties of 5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one?
5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one has a molecular weight of 280.40 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,12-trithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one is sourced from PubChem (CID 15216033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).