3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid

C72H54N6O8S4 — CID 123216483

About 3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid

3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid (PubChem CID 123216483) has the molecular formula C72H54N6O8S4 and a molecular weight of 1259.53 g/mol. Its IUPAC name is 3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid
• PubChem CID: 123216483
• Molecular Formula: C72H54N6O8S4
• Molecular Weight: 1259.53 g/mol
• Exact Mass: 1258.29
• IUPAC Name: 3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid
• SMILES: O=C(O)c1cc(-c2cc(C(=O)O)cc(-c3sc(-c4ccc(-c5ccc6c(c5)N(C5C=CC=CC5)C5CCCC65)c5nsnc45)c4c3OCCO4)c2)cc(-c2sc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)c3c2OCCO3)c1
• InChI: InChI=1S/C72H54N6O8S4/c79-71(80)43-31-39(29-41(33-43)67-63-65(85-27-25-83-63)69(87-67)53-23-21-47(59-61(53)75-89-73-59)37-17-19-51-49-13-7-15-55(49)77(57(51)35-37)45-9-3-1-4-10-45)40-30-42(34-44(32-40)72(81)82)68-64-66(86-28-26-84-64)70(88-68)54-24-22-48(60-62(54)76-90-74-60)38-18-20-52-50-14-8-16-56(50)78(58(52)36-38)46-11-5-2-6-12-46/h1-6,9-11,17-24,29-36,46,49-50,55-56H,7-8,12-16,25-28H2,(H,79,80)(H,81,82)
• InChIKey: WIPDJNLQKFMPRA-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 169.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.53
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid?

The IUPAC name of 3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid (CID 123216483) is 3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid.

What is the SMILES notation for 3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid?

The canonical SMILES for 3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid is O=C(O)c1cc(-c2cc(C(=O)O)cc(-c3sc(-c4ccc(-c5ccc6c(c5)N(C5C=CC=CC5)C5CCCC65)c5nsnc45)c4c3OCCO4)c2)cc(-c2sc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)c3c2OCCO3)c1.

What is the InChIKey of 3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid?

The InChIKey is WIPDJNLQKFMPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54N6O8S4/c79-71(80)43-31-39(29-41(33-43)67-63-65(85-27-25-83-63)69(87-67)53-23-21-47(59-61(53)75-89-73-59)37-17-19-51-49-13-7-15-55(49)77(57(51)35-37)45-9-3-1-4-10-45)40-30-42(34-44(32-40)72(81)82)68-64-66(86-28-26-84-64)70(88-68)54-24-22-48(60-62(54)76-90-74-60)38-18-20-52-50-14-8-16-56(50)78(58(52)36-38)46-11-5-2-6-12-46/h1-6,9-11,17-24,29-36,46,49-50,55-56H,7-8,12-16,25-28H2,(H,79,80)(H,81,82).

What are the key properties of 3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid?

3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid has a molecular weight of 1259.53 g/mol, XLogP of 17.56, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-carboxy-5-[7-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]phenyl]-5-[7-[7-(4-cyclohexa-2,4-dien-1-yl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]benzoic acid is sourced from PubChem (CID 123216483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).