2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid

C71H56N8O8S4 — CID 123309528

About 2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid

2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid (PubChem CID 123309528) has the molecular formula C71H56N8O8S4 and a molecular weight of 1277.54 g/mol. Its IUPAC name is 2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid
• PubChem CID: 123309528
• Molecular Formula: C71H56N8O8S4
• Molecular Weight: 1277.54 g/mol
• Exact Mass: 1276.31
• IUPAC Name: 2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid
• SMILES: CCC1c2ccc(-c3ccc(-c4sc(-c5cc(C(=O)O)cc(-c6cc(C(=O)O)cc(-c7sc(-c8ccc(-c9ccc%10c(c9)N(c9ccccc9)C(CC)C%10CC)c9nsnc89)c8c7OCCO8)n6)n5)c5c4OCCO5)c4nsnc34)cc2N(c2ccccc2)C1C
• InChI: InChI=1S/C71H56N8O8S4/c1-5-43-36(4)78(41-14-10-8-11-15-41)56-34-37(18-20-47(43)56)45-22-24-49(60-58(45)74-90-76-60)66-62-64(86-28-26-84-62)68(88-66)53-32-39(70(80)81)30-51(72-53)52-31-40(71(82)83)33-54(73-52)69-65-63(85-27-29-87-65)67(89-69)50-25-23-46(59-61(50)77-91-75-59)38-19-21-48-44(6-2)55(7-3)79(57(48)35-38)42-16-12-9-13-17-42/h8-25,30-36,43-44,55H,5-7,26-29H2,1-4H3,(H,80,81)(H,82,83)
• InChIKey: HCNFSTBONQEZNF-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 195.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.54
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid (CID 123309528) is 2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid is CCC1c2ccc(-c3ccc(-c4sc(-c5cc(C(=O)O)cc(-c6cc(C(=O)O)cc(-c7sc(-c8ccc(-c9ccc%10c(c9)N(c9ccccc9)C(CC)C%10CC)c9nsnc89)c8c7OCCO8)n6)n5)c5c4OCCO5)c4nsnc34)cc2N(c2ccccc2)C1C.

What is the InChIKey of 2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid?

The InChIKey is HCNFSTBONQEZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H56N8O8S4/c1-5-43-36(4)78(41-14-10-8-11-15-41)56-34-37(18-20-47(43)56)45-22-24-49(60-58(45)74-90-76-60)66-62-64(86-28-26-84-62)68(88-66)53-32-39(70(80)81)30-51(72-53)52-31-40(71(82)83)33-54(73-52)69-65-63(85-27-29-87-65)67(89-69)50-25-23-46(59-61(50)77-91-75-59)38-19-21-48-44(6-2)55(7-3)79(57(48)35-38)42-16-12-9-13-17-42/h8-25,30-36,43-44,55H,5-7,26-29H2,1-4H3,(H,80,81)(H,82,83).

What are the key properties of 2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid?

2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid has a molecular weight of 1277.54 g/mol, XLogP of 17.67, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-carboxy-6-[7-[7-(2,3-diethyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-2-pyridinyl]-6-[7-[7-(3-ethyl-2-methyl-1-phenyl-2,3-dihydroindol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 123309528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).