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

C72H48N6O4S6 — CID 89349830

IUPAC3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)O)cc(-c3cc4sc(-c5ccc(-c6ccc7c(c6)N(c6ccccc6)C6CCCC76)c6nsnc56)cc4s3)c2)cc(-c2cc3sc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)cc3s2)c1
InChIInChI=1S/C72H48N6O4S6/c79-71(80)43-27-39(25-41(29-43)59-33-63-65(83-59)35-61(85-63)53-23-21-47(67-69(53)75-87-73-67)37-17-19-51-49-13-7-15-55(49)77(57(51)31-37)45-9-3-1-4-10-45)40-26-42(30-44(28-40)72(81)82)60-34-64-66(84-60)36-62(86-64)54-24-22-48(68-70(54)76-88-74-68)38-18-20-52-50-14-8-16-56(50)78(58(52)32-38)46-11-5-2-6-12-46/h1-6,9-12,17-36,49-50,55-56H,7-8,13-16H2,(H,79,80)(H,81,82)
InChIKeyOOFBRTICAQROPW-UHFFFAOYSA-N
MW1253.62 g/mol
LogP20.89
Rot. Bonds11

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

3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid (PubChem CID 89349830) has the molecular formula C72H48N6O4S6 and a molecular weight of 1253.62 g/mol. Its IUPAC name is 3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid
PubChem CID89349830
Molecular FormulaC72H48N6O4S6
Molecular Weight1253.62 g/mol
Exact Mass1252.21
IUPAC Name3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)O)cc(-c3cc4sc(-c5ccc(-c6ccc7c(c6)N(c6ccccc6)C6CCCC76)c6nsnc56)cc4s3)c2)cc(-c2cc3sc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)cc3s2)c1
InChIInChI=1S/C72H48N6O4S6/c79-71(80)43-27-39(25-41(29-43)59-33-63-65(83-59)35-61(85-63)53-23-21-47(67-69(53)75-87-73-67)37-17-19-51-49-13-7-15-55(49)77(57(51)31-37)45-9-3-1-4-10-45)40-26-42(30-44(28-40)72(81)82)60-34-64-66(84-60)36-62(86-64)54-24-22-48(68-70(54)76-88-74-68)38-18-20-52-50-14-8-16-56(50)78(58(52)32-38)46-11-5-2-6-12-46/h1-6,9-12,17-36,49-50,55-56H,7-8,13-16H2,(H,79,80)(H,81,82)
InChIKeyOOFBRTICAQROPW-UHFFFAOYSA-N
XLogP20.89
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.62
LogP ≤ 520.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid?
The IUPAC name of 3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid (CID 89349830) is 3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid?
The canonical SMILES for 3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid is O=C(O)c1cc(-c2cc(C(=O)O)cc(-c3cc4sc(-c5ccc(-c6ccc7c(c6)N(c6ccccc6)C6CCCC76)c6nsnc56)cc4s3)c2)cc(-c2cc3sc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)cc3s2)c1.
What is the InChIKey of 3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid?
The InChIKey is OOFBRTICAQROPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48N6O4S6/c79-71(80)43-27-39(25-41(29-43)59-33-63-65(83-59)35-61(85-63)53-23-21-47(67-69(53)75-87-73-67)37-17-19-51-49-13-7-15-55(49)77(57(51)31-37)45-9-3-1-4-10-45)40-26-42(30-44(28-40)72(81)82)60-34-64-66(84-60)36-62(86-64)54-24-22-48(68-70(54)76-88-74-68)38-18-20-52-50-14-8-16-56(50)78(58(52)32-38)46-11-5-2-6-12-46/h1-6,9-12,17-36,49-50,55-56H,7-8,13-16H2,(H,79,80)(H,81,82).
What are the key properties of 3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid?
3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid has a molecular weight of 1253.62 g/mol, XLogP of 20.89, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxy-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]phenyl]-5-[2-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thieno[3,2-b]thiophen-5-yl]benzoic acid is sourced from PubChem (CID 89349830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).