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

C13H13N3OS — CID 23907587

IUPAC4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one
SMILESCc1nc2sc3[nH]c(=O)c(C)nc3c2c(C)c1C
InChIInChI=1S/C13H13N3OS/c1-5-6(2)9-10-13(16-11(17)8(4)14-10)18-12(9)15-7(5)3/h1-4H3,(H,16,17)
InChIKeyBSMPOPLDHCPTNF-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.77
Rot. Bonds

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

4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one (PubChem CID 23907587) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one.

Molecular Properties

Compound Name4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one
PubChem CID23907587
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one
SMILESCc1nc2sc3[nH]c(=O)c(C)nc3c2c(C)c1C
InChIInChI=1S/C13H13N3OS/c1-5-6(2)9-10-13(16-11(17)8(4)14-10)18-12(9)15-7(5)3/h1-4H3,(H,16,17)
InChIKeyBSMPOPLDHCPTNF-UHFFFAOYSA-N
XLogP2.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one?
The IUPAC name of 4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one (CID 23907587) is 4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one.
What is the SMILES notation for 4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one?
The canonical SMILES for 4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one is Cc1nc2sc3[nH]c(=O)c(C)nc3c2c(C)c1C.
What is the InChIKey of 4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one?
The InChIKey is BSMPOPLDHCPTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-5-6(2)9-10-13(16-11(17)8(4)14-10)18-12(9)15-7(5)3/h1-4H3,(H,16,17).
What are the key properties of 4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one?
4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one has a molecular weight of 259.33 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,12,13-tetramethyl-8-thia-3,6,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-one is sourced from PubChem (CID 23907587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).