5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione

C42H26N6O4S7 — CID 90176175

About 5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione

5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione (PubChem CID 90176175) has the molecular formula C42H26N6O4S7 and a molecular weight of 903.18 g/mol. Its IUPAC name is 5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione
• PubChem CID: 90176175
• Molecular Formula: C42H26N6O4S7
• Molecular Weight: 903.18 g/mol
• Exact Mass: 902.01
• IUPAC Name: 5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione
• SMILES: C/C(=C(/C)c1ccc(-c2cc3c(s2)C(=O)N(C)C3=O)c2nsnc12)c1cc2sc3cc(/C(C)=C(\C)c4ccc(-c5cc6c(s5)C(=O)N(C)C6=O)c5nsnc45)sc3c2s1
• InChI: InChI=1S/C42H26N6O4S7/c1-15(19-7-9-21(33-31(19)43-58-45-33)27-11-23-35(56-27)41(51)47(5)39(23)49)17(3)25-13-29-37(54-25)38-30(53-29)14-26(55-38)18(4)16(2)20-8-10-22(34-32(20)44-59-46-34)28-12-24-36(57-28)42(52)48(6)40(24)50/h7-14H,1-6H3/b17-15+,18-16+
• InChIKey: HLFLHEOQIVIILV-YTEMWHBBSA-N
• XLogP: 12.00
• TPSA: 126.32 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.18
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione?

The IUPAC name of 5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione (CID 90176175) is 5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione.

What is the SMILES notation for 5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione?

The canonical SMILES for 5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione is C/C(=C(/C)c1ccc(-c2cc3c(s2)C(=O)N(C)C3=O)c2nsnc12)c1cc2sc3cc(/C(C)=C(\C)c4ccc(-c5cc6c(s5)C(=O)N(C)C6=O)c5nsnc45)sc3c2s1.

What is the InChIKey of 5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione?

The InChIKey is HLFLHEOQIVIILV-YTEMWHBBSA-N. The full InChI is InChI=1S/C42H26N6O4S7/c1-15(19-7-9-21(33-31(19)43-58-45-33)27-11-23-35(56-27)41(51)47(5)39(23)49)17(3)25-13-29-37(54-25)38-30(53-29)14-26(55-38)18(4)16(2)20-8-10-22(34-32(20)44-59-46-34)28-12-24-36(57-28)42(52)48(6)40(24)50/h7-14H,1-6H3/b17-15+,18-16+.

What are the key properties of 5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione?

5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione has a molecular weight of 903.18 g/mol, XLogP of 12.00, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[4-[(E)-3-[10-[(E)-3-[7-(5-methyl-4,6-dioxothieno[2,3-c]pyrrol-2-yl)-2,1,3-benzothiadiazol-4-yl]but-2-en-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]but-2-en-2-yl]-2,1,3-benzothiadiazol-7-yl]thieno[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 90176175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).