2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione

C13H5N5O2S3 — CID 145018066

IUPAC2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione
SMILESCN1C(=O)c2cc(-c3c4c(cc5nsnc35)N=S=N4)sc2C1=O
InChIInChI=1S/C13H5N5O2S3/c1-18-12(19)4-2-7(21-11(4)13(18)20)8-9-5(14-22-16-9)3-6-10(8)17-23-15-6/h2-3H,1H3
InChIKeyPKMOVQJVWWCGTH-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.37
Rot. Bonds1

About 2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione

2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione (PubChem CID 145018066) has the molecular formula C13H5N5O2S3 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione
PubChem CID145018066
Molecular FormulaC13H5N5O2S3
Molecular Weight359.42 g/mol
Exact Mass358.96
IUPAC Name2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione
SMILESCN1C(=O)c2cc(-c3c4c(cc5nsnc35)N=S=N4)sc2C1=O
InChIInChI=1S/C13H5N5O2S3/c1-18-12(19)4-2-7(21-11(4)13(18)20)8-9-5(14-22-16-9)3-6-10(8)17-23-15-6/h2-3H,1H3
InChIKeyPKMOVQJVWWCGTH-UHFFFAOYSA-N
XLogP3.37
TPSA87.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione?
The IUPAC name of 2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione (CID 145018066) is 2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione.
What is the SMILES notation for 2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione?
The canonical SMILES for 2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione is CN1C(=O)c2cc(-c3c4c(cc5nsnc35)N=S=N4)sc2C1=O.
What is the InChIKey of 2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione?
The InChIKey is PKMOVQJVWWCGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5N5O2S3/c1-18-12(19)4-2-7(21-11(4)13(18)20)8-9-5(14-22-16-9)3-6-10(8)17-23-15-6/h2-3H,1H3.
What are the key properties of 2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione?
2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione has a molecular weight of 359.42 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl)-5-methylthieno[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 145018066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).