13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one

C11H6N4O2S2 — CID 15828724

IUPAC13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
SMILESO=C1NS(=O)Nc2c1sc1nc3ccccc3nc21
InChIInChI=1S/C11H6N4O2S2/c16-10-9-7(14-19(17)15-10)8-11(18-9)13-6-4-2-1-3-5(6)12-8/h1-4,14H,(H,15,16)
InChIKeyIUHQXXGRVYJNNT-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.58
Rot. Bonds

About 13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one

13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one (PubChem CID 15828724) has the molecular formula C11H6N4O2S2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one.

Molecular Properties

Compound Name13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
PubChem CID15828724
Molecular FormulaC11H6N4O2S2
Molecular Weight290.33 g/mol
Exact Mass289.99
IUPAC Name13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
SMILESO=C1NS(=O)Nc2c1sc1nc3ccccc3nc21
InChIInChI=1S/C11H6N4O2S2/c16-10-9-7(14-19(17)15-10)8-11(18-9)13-6-4-2-1-3-5(6)12-8/h1-4,14H,(H,15,16)
InChIKeyIUHQXXGRVYJNNT-UHFFFAOYSA-N
XLogP1.58
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one with MolForge

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Related Compounds

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N-allyl-2-aminothieno[2,3-b]quinoxaline-3-carboxamide
CID 2388413
2-methylpyrimido[4',5':4,5]thieno[2,3-b]quinoxalin-4(3H)-one
CID 135511851
Thieno[3,4-b]quinoxaline-1,3-dicarbaldehyde
CID 10586230
3-Aminothieno[2,3-b]quinoxaline-2-carboxamide
CID 15828723
17-Thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 135417215
17-Thia-2,9,12,13,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 147492909
3-Aminothieno[3,2-b]quinoxaline-2-carboxamide;17-thia-2,9,12,13,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 157502732
3-Aminothieno[3,2-b]quinoxaline-2-carbohydrazide
CID 10106611
N-acetyl-N-(13-methyl-15-oxo-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-14-yl)acetamide
CID 10248383
N-[2-(formamidocarbamoyl)thieno[3,2-b]quinoxalin-3-yl]formamide
CID 10380971
14-Phenyl-13-sulfanylidene-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one
CID 15319417

Frequently Asked Questions

What is the IUPAC name of 13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one?
The IUPAC name of 13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one (CID 15828724) is 13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one.
What is the SMILES notation for 13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one?
The canonical SMILES for 13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one is O=C1NS(=O)Nc2c1sc1nc3ccccc3nc21.
What is the InChIKey of 13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one?
The InChIKey is IUHQXXGRVYJNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O2S2/c16-10-9-7(14-19(17)15-10)8-11(18-9)13-6-4-2-1-3-5(6)12-8/h1-4,14H,(H,15,16).
What are the key properties of 13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one?
13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one has a molecular weight of 290.33 g/mol, XLogP of 1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxo-13λ4,17-dithia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-15-one is sourced from PubChem (CID 15828724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).