13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C12H14N6O2S — CID 11077633

IUPAC13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCN(C)c1nc(N)c2c(n1)sc1c(=O)oc(N(C)C)nc12
InChIInChI=1S/C12H14N6O2S/c1-17(2)11-15-8(13)5-6-7(21-9(5)16-11)10(19)20-12(14-6)18(3)4/h1-4H3,(H2,13,15,16)
InChIKeyPNJKIWZCHDEJQF-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.91
Rot. Bonds2

About 13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 11077633) has the molecular formula C12H14N6O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is 13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID11077633
Molecular FormulaC12H14N6O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCN(C)c1nc(N)c2c(n1)sc1c(=O)oc(N(C)C)nc12
InChIInChI=1S/C12H14N6O2S/c1-17(2)11-15-8(13)5-6-7(21-9(5)16-11)10(19)20-12(14-6)18(3)4/h1-4H3,(H2,13,15,16)
InChIKeyPNJKIWZCHDEJQF-UHFFFAOYSA-N
XLogP0.91
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 11077633) is 13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CN(C)c1nc(N)c2c(n1)sc1c(=O)oc(N(C)C)nc12.
What is the InChIKey of 13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is PNJKIWZCHDEJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2S/c1-17(2)11-15-8(13)5-6-7(21-9(5)16-11)10(19)20-12(14-6)18(3)4/h1-4H3,(H2,13,15,16).
What are the key properties of 13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 306.35 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-4,11-bis(dimethylamino)-5-oxa-8-thia-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 11077633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).