4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide

C16H11N3OS2 — CID 2739717

IUPAC4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide
SMILESNC(=O)c1ccc(-c2ncc3c(n2)-c2ccsc2SC3)cc1
InChIInChI=1S/C16H11N3OS2/c17-14(20)9-1-3-10(4-2-9)15-18-7-11-8-22-16-12(5-6-21-16)13(11)19-15/h1-7H,8H2,(H2,17,20)
InChIKeyUFOIOFHCQRZNAN-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.58
Rot. Bonds2

About 4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide

4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide (PubChem CID 2739717) has the molecular formula C16H11N3OS2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide.

Molecular Properties

Compound Name4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide
PubChem CID2739717
Molecular FormulaC16H11N3OS2
Molecular Weight325.42 g/mol
Exact Mass325.03
IUPAC Name4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide
SMILESNC(=O)c1ccc(-c2ncc3c(n2)-c2ccsc2SC3)cc1
InChIInChI=1S/C16H11N3OS2/c17-14(20)9-1-3-10(4-2-9)15-18-7-11-8-22-16-12(5-6-21-16)13(11)19-15/h1-7H,8H2,(H2,17,20)
InChIKeyUFOIOFHCQRZNAN-UHFFFAOYSA-N
XLogP3.58
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide 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 4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide?
The IUPAC name of 4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide (CID 2739717) is 4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide.
What is the SMILES notation for 4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide?
The canonical SMILES for 4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide is NC(=O)c1ccc(-c2ncc3c(n2)-c2ccsc2SC3)cc1.
What is the InChIKey of 4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide?
The InChIKey is UFOIOFHCQRZNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3OS2/c17-14(20)9-1-3-10(4-2-9)15-18-7-11-8-22-16-12(5-6-21-16)13(11)19-15/h1-7H,8H2,(H2,17,20).
What are the key properties of 4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide?
4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide has a molecular weight of 325.42 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dithia-11,13-diazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,9,11-pentaen-12-yl)benzamide is sourced from PubChem (CID 2739717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).