11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C16H15N3OS — CID 915997

IUPAC11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESNn1c(Cc2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C16H15N3OS/c17-19-13(9-10-5-2-1-3-6-10)18-15-14(16(19)20)11-7-4-8-12(11)21-15/h1-3,5-6H,4,7-9,17H2
InChIKeyJLLAAVZYVVCVLV-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.25
Rot. Bonds2

About 11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 915997) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID915997
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESNn1c(Cc2ccccc2)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C16H15N3OS/c17-19-13(9-10-5-2-1-3-6-10)18-15-14(16(19)20)11-7-4-8-12(11)21-15/h1-3,5-6H,4,7-9,17H2
InChIKeyJLLAAVZYVVCVLV-UHFFFAOYSA-N
XLogP2.25
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 915997) is 11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is Nn1c(Cc2ccccc2)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is JLLAAVZYVVCVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c17-19-13(9-10-5-2-1-3-6-10)18-15-14(16(19)20)11-7-4-8-12(11)21-15/h1-3,5-6H,4,7-9,17H2.
What are the key properties of 11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 297.38 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-10-benzyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 915997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).