(3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone

C16H11N3OS — CID 14892081

IUPAC(3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone
SMILESNc1c(C(=O)c2ccccc2)sc2nn3ccccc3c12
InChIInChI=1S/C16H11N3OS/c17-13-12-11-8-4-5-9-19(11)18-16(12)21-15(13)14(20)10-6-2-1-3-7-10/h1-9H,17H2
InChIKeyADPOGEYBYPLHHU-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.36
Rot. Bonds2

About (3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone

(3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone (PubChem CID 14892081) has the molecular formula C16H11N3OS and a molecular weight of 293.35 g/mol. Its IUPAC name is (3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone
PubChem CID14892081
Molecular FormulaC16H11N3OS
Molecular Weight293.35 g/mol
Exact Mass293.06
IUPAC Name(3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone
SMILESNc1c(C(=O)c2ccccc2)sc2nn3ccccc3c12
InChIInChI=1S/C16H11N3OS/c17-13-12-11-8-4-5-9-19(11)18-16(12)21-15(13)14(20)10-6-2-1-3-7-10/h1-9H,17H2
InChIKeyADPOGEYBYPLHHU-UHFFFAOYSA-N
XLogP3.36
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone 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 (3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone?
The IUPAC name of (3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone (CID 14892081) is (3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone.
What is the SMILES notation for (3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone?
The canonical SMILES for (3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone is Nc1c(C(=O)c2ccccc2)sc2nn3ccccc3c12.
What is the InChIKey of (3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone?
The InChIKey is ADPOGEYBYPLHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS/c17-13-12-11-8-4-5-9-19(11)18-16(12)21-15(13)14(20)10-6-2-1-3-7-10/h1-9H,17H2.
What are the key properties of (3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone?
(3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone has a molecular weight of 293.35 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-thia-7,8-diazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl)-phenylmethanone is sourced from PubChem (CID 14892081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).