13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one

C12H9N5O2S — CID 5305197

IUPAC13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one
SMILESCOc1ccc2[nH]c3c(=O)n4nc(N)sc4nc3c2c1
InChIInChI=1S/C12H9N5O2S/c1-19-5-2-3-7-6(4-5)8-9(14-7)10(18)17-12(15-8)20-11(13)16-17/h2-4,14H,1H3,(H2,13,16)
InChIKeyUKVJHWTWGLFIID-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.38
Rot. Bonds1

About 13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one

13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one (PubChem CID 5305197) has the molecular formula C12H9N5O2S and a molecular weight of 287.30 g/mol. Its IUPAC name is 13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one.

Molecular Properties

Compound Name13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one
PubChem CID5305197
Molecular FormulaC12H9N5O2S
Molecular Weight287.30 g/mol
Exact Mass287.05
IUPAC Name13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one
SMILESCOc1ccc2[nH]c3c(=O)n4nc(N)sc4nc3c2c1
InChIInChI=1S/C12H9N5O2S/c1-19-5-2-3-7-6(4-5)8-9(14-7)10(18)17-12(15-8)20-11(13)16-17/h2-4,14H,1H3,(H2,13,16)
InChIKeyUKVJHWTWGLFIID-UHFFFAOYSA-N
XLogP1.38
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one?
The IUPAC name of 13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one (CID 5305197) is 13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one.
What is the SMILES notation for 13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one?
The canonical SMILES for 13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one is COc1ccc2[nH]c3c(=O)n4nc(N)sc4nc3c2c1.
What is the InChIKey of 13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one?
The InChIKey is UKVJHWTWGLFIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2S/c1-19-5-2-3-7-6(4-5)8-9(14-7)10(18)17-12(15-8)20-11(13)16-17/h2-4,14H,1H3,(H2,13,16).
What are the key properties of 13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one?
13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one has a molecular weight of 287.30 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-4-methoxy-14-thia-8,11,12,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,12,15-hexaen-10-one is sourced from PubChem (CID 5305197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).