6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione

C28H12N6O4S4 — CID 135271177

IUPAC6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione
SMILESCN1C(=O)c2cc3cc(-c4c5c(c(-c6cc7cc8c(cc7s6)C(=O)N(C)C8=O)c6nsnc46)N=S=N5)sc3cc2C1=O
InChIInChI=1S/C28H12N6O4S4/c1-33-25(35)11-3-9-5-17(39-15(9)7-13(11)27(33)37)19-21-23(31-41-29-21)20(24-22(19)30-42-32-24)18-6-10-4-12-14(8-16(10)40-18)28(38)34(2)26(12)36/h3-8H,1-2H3
InChIKeyZJCVJQBHTRTLDJ-UHFFFAOYSA-N
MW624.71 g/mol
LogP6.63
Rot. Bonds2

About 6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione

6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione (PubChem CID 135271177) has the molecular formula C28H12N6O4S4 and a molecular weight of 624.71 g/mol. Its IUPAC name is 6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione.

Molecular Properties

Compound Name6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione
PubChem CID135271177
Molecular FormulaC28H12N6O4S4
Molecular Weight624.71 g/mol
Exact Mass623.98
IUPAC Name6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione
SMILESCN1C(=O)c2cc3cc(-c4c5c(c(-c6cc7cc8c(cc7s6)C(=O)N(C)C8=O)c6nsnc46)N=S=N5)sc3cc2C1=O
InChIInChI=1S/C28H12N6O4S4/c1-33-25(35)11-3-9-5-17(39-15(9)7-13(11)27(33)37)19-21-23(31-41-29-21)20(24-22(19)30-42-32-24)18-6-10-4-12-14(8-16(10)40-18)28(38)34(2)26(12)36/h3-8H,1-2H3
InChIKeyZJCVJQBHTRTLDJ-UHFFFAOYSA-N
XLogP6.63
TPSA125.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione?
The IUPAC name of 6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione (CID 135271177) is 6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione.
What is the SMILES notation for 6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione?
The canonical SMILES for 6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione is CN1C(=O)c2cc3cc(-c4c5c(c(-c6cc7cc8c(cc7s6)C(=O)N(C)C8=O)c6nsnc46)N=S=N5)sc3cc2C1=O.
What is the InChIKey of 6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione?
The InChIKey is ZJCVJQBHTRTLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12N6O4S4/c1-33-25(35)11-3-9-5-17(39-15(9)7-13(11)27(33)37)19-21-23(31-41-29-21)20(24-22(19)30-42-32-24)18-6-10-4-12-14(8-16(10)40-18)28(38)34(2)26(12)36/h3-8H,1-2H3.
What are the key properties of 6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione?
6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione has a molecular weight of 624.71 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[8-(6-methyl-5,7-dioxothieno[3,2-f]isoindol-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[3,2-f]isoindole-5,7-dione is sourced from PubChem (CID 135271177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).