13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C15H11N5OS — CID 46886135

IUPAC13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1nc(N)c2c(n1)sc1c(=O)n(-c3ccccc3)cnc12
InChIInChI=1S/C15H11N5OS/c1-8-18-13(16)10-11-12(22-14(10)19-8)15(21)20(7-17-11)9-5-3-2-4-6-9/h2-7H,1H3,(H2,16,18,19)
InChIKeyDVAMQOUUXRPACP-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.28
Rot. Bonds1

About 13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 46886135) has the molecular formula C15H11N5OS and a molecular weight of 309.35 g/mol. Its IUPAC name is 13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID46886135
Molecular FormulaC15H11N5OS
Molecular Weight309.35 g/mol
Exact Mass309.07
IUPAC Name13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1nc(N)c2c(n1)sc1c(=O)n(-c3ccccc3)cnc12
InChIInChI=1S/C15H11N5OS/c1-8-18-13(16)10-11-12(22-14(10)19-8)15(21)20(7-17-11)9-5-3-2-4-6-9/h2-7H,1H3,(H2,16,18,19)
InChIKeyDVAMQOUUXRPACP-UHFFFAOYSA-N
XLogP2.28
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[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-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 46886135) is 13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is Cc1nc(N)c2c(n1)sc1c(=O)n(-c3ccccc3)cnc12.
What is the InChIKey of 13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is DVAMQOUUXRPACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS/c1-8-18-13(16)10-11-12(22-14(10)19-8)15(21)20(7-17-11)9-5-3-2-4-6-9/h2-7H,1H3,(H2,16,18,19).
What are the key properties of 13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 309.35 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-11-methyl-5-phenyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 46886135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).