7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one

C10H9N5OS — CID 3048692

IUPAC7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one
SMILESCc1ccc2c(n1)Nc1nc(=O)[nH]c(N)c1S2
InChIInChI=1S/C10H9N5OS/c1-4-2-3-5-8(12-4)14-9-6(17-5)7(11)13-10(16)15-9/h2-3H,1H3,(H4,11,12,13,14,15,16)
InChIKeyOUBIXKHZYMCCLO-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.26
Rot. Bonds

About 7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one

7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one (PubChem CID 3048692) has the molecular formula C10H9N5OS and a molecular weight of 247.28 g/mol. Its IUPAC name is 7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one.

Molecular Properties

Compound Name7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one
PubChem CID3048692
Molecular FormulaC10H9N5OS
Molecular Weight247.28 g/mol
Exact Mass247.05
IUPAC Name7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one
SMILESCc1ccc2c(n1)Nc1nc(=O)[nH]c(N)c1S2
InChIInChI=1S/C10H9N5OS/c1-4-2-3-5-8(12-4)14-9-6(17-5)7(11)13-10(16)15-9/h2-3H,1H3,(H4,11,12,13,14,15,16)
InChIKeyOUBIXKHZYMCCLO-UHFFFAOYSA-N
XLogP1.26
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one?
The IUPAC name of 7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one (CID 3048692) is 7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one.
What is the SMILES notation for 7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one?
The canonical SMILES for 7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one is Cc1ccc2c(n1)Nc1nc(=O)[nH]c(N)c1S2.
What is the InChIKey of 7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one?
The InChIKey is OUBIXKHZYMCCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5OS/c1-4-2-3-5-8(12-4)14-9-6(17-5)7(11)13-10(16)15-9/h2-3H,1H3,(H4,11,12,13,14,15,16).
What are the key properties of 7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one?
7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one has a molecular weight of 247.28 g/mol, XLogP of 1.26, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,7,11,13-pentaen-5-one is sourced from PubChem (CID 3048692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).