2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid

C70H50N8O8S4 — CID 89349847

IUPAC2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)O)cc(-c3sc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)c4c3OCCO4)n2)nc(-c2sc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)c3c2OCCO3)c1
InChIInChI=1S/C70H50N8O8S4/c79-69(80)37-29-49(71-51(31-37)67-63-61(83-25-27-85-63)65(87-67)47-23-21-41(57-59(47)75-89-73-57)35-17-19-45-43-13-7-15-53(43)77(55(45)33-35)39-9-3-1-4-10-39)50-30-38(70(81)82)32-52(72-50)68-64-62(84-26-28-86-64)66(88-68)48-24-22-42(58-60(48)76-90-74-58)36-18-20-46-44-14-8-16-54(44)78(56(46)34-36)40-11-5-2-6-12-40/h1-6,9-12,17-24,29-34,43-44,53-54H,7-8,13-16,25-28H2,(H,79,80)(H,81,82)
InChIKeyCGJWEOUPJUEVML-UHFFFAOYSA-N
MW1259.49 g/mol
LogP16.79
Rot. Bonds11

About 2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid

2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid (PubChem CID 89349847) has the molecular formula C70H50N8O8S4 and a molecular weight of 1259.49 g/mol. Its IUPAC name is 2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid
PubChem CID89349847
Molecular FormulaC70H50N8O8S4
Molecular Weight1259.49 g/mol
Exact Mass1258.26
IUPAC Name2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)O)cc(-c3sc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)c4c3OCCO4)n2)nc(-c2sc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)c3c2OCCO3)c1
InChIInChI=1S/C70H50N8O8S4/c79-69(80)37-29-49(71-51(31-37)67-63-61(83-25-27-85-63)65(87-67)47-23-21-41(57-59(47)75-89-73-57)35-17-19-45-43-13-7-15-53(43)77(55(45)33-35)39-9-3-1-4-10-39)50-30-38(70(81)82)32-52(72-50)68-64-62(84-26-28-86-64)66(88-68)48-24-22-42(58-60(48)76-90-74-58)36-18-20-46-44-14-8-16-54(44)78(56(46)34-36)40-11-5-2-6-12-40/h1-6,9-12,17-24,29-34,43-44,53-54H,7-8,13-16,25-28H2,(H,79,80)(H,81,82)
InChIKeyCGJWEOUPJUEVML-UHFFFAOYSA-N
XLogP16.79
TPSA195.34 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.49
LogP ≤ 516.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid (CID 89349847) is 2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid is O=C(O)c1cc(-c2cc(C(=O)O)cc(-c3sc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)c4c3OCCO4)n2)nc(-c2sc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)c3c2OCCO3)c1.
What is the InChIKey of 2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid?
The InChIKey is CGJWEOUPJUEVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50N8O8S4/c79-69(80)37-29-49(71-51(31-37)67-63-61(83-25-27-85-63)65(87-67)47-23-21-41(57-59(47)75-89-73-57)35-17-19-45-43-13-7-15-53(43)77(55(45)33-35)39-9-3-1-4-10-39)50-30-38(70(81)82)32-52(72-50)68-64-62(84-26-28-86-64)66(88-68)48-24-22-42(58-60(48)76-90-74-58)36-18-20-46-44-14-8-16-54(44)78(56(46)34-36)40-11-5-2-6-12-40/h1-6,9-12,17-24,29-34,43-44,53-54H,7-8,13-16,25-28H2,(H,79,80)(H,81,82).
What are the key properties of 2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid?
2-[4-carboxy-6-[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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid has a molecular weight of 1259.49 g/mol, XLogP of 16.79, 11 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-(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]-2-pyridinyl]-6-[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]pyridine-4-carboxylic acid is sourced from PubChem (CID 89349847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).