5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione

C20H8N6O4S4 — CID 135271191

IUPAC5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
SMILESCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(C)C6=O)c5nsnc35)N=S=N4)sc2C1=O
InChIInChI=1S/C20H8N6O4S4/c1-25-17(27)5-3-7(31-15(5)19(25)29)9-11-13(23-33-21-11)10(14-12(9)22-34-24-14)8-4-6-16(32-8)20(30)26(2)18(6)28/h3-4H,1-2H3
InChIKeyNVTADEQATYYRJG-UHFFFAOYSA-N
MW524.59 g/mol
LogP4.33
Rot. Bonds2

About 5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione

5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione (PubChem CID 135271191) has the molecular formula C20H8N6O4S4 and a molecular weight of 524.59 g/mol. Its IUPAC name is 5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
PubChem CID135271191
Molecular FormulaC20H8N6O4S4
Molecular Weight524.59 g/mol
Exact Mass523.95
IUPAC Name5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione
SMILESCN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(C)C6=O)c5nsnc35)N=S=N4)sc2C1=O
InChIInChI=1S/C20H8N6O4S4/c1-25-17(27)5-3-7(31-15(5)19(25)29)9-11-13(23-33-21-11)10(14-12(9)22-34-24-14)8-4-6-16(32-8)20(30)26(2)18(6)28/h3-4H,1-2H3
InChIKeyNVTADEQATYYRJG-UHFFFAOYSA-N
XLogP4.33
TPSA125.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione?
The IUPAC name of 5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione (CID 135271191) is 5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione.
What is the SMILES notation for 5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione?
The canonical SMILES for 5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione is CN1C(=O)c2cc(-c3c4c(c(-c5cc6c(s5)C(=O)N(C)C6=O)c5nsnc35)N=S=N4)sc2C1=O.
What is the InChIKey of 5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione?
The InChIKey is NVTADEQATYYRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8N6O4S4/c1-25-17(27)5-3-7(31-15(5)19(25)29)9-11-13(23-33-21-11)10(14-12(9)22-34-24-14)8-4-6-16(32-8)20(30)26(2)18(6)28/h3-4H,1-2H3.
What are the key properties of 5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione?
5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione has a molecular weight of 524.59 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[8-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]thieno[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 135271191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).