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

C68H48N6O4S4 — CID 89349831

IUPAC3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)O)cc(-c3ccc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)s3)c2)cc(-c2ccc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)s2)c1
InChIInChI=1S/C68H48N6O4S4/c75-67(76)43-31-39(29-41(33-43)59-25-27-61(79-59)53-23-21-47(63-65(53)71-81-69-63)37-17-19-51-49-13-7-15-55(49)73(57(51)35-37)45-9-3-1-4-10-45)40-30-42(34-44(32-40)68(77)78)60-26-28-62(80-60)54-24-22-48(64-66(54)72-82-70-64)38-18-20-52-50-14-8-16-56(50)74(58(52)36-38)46-11-5-2-6-12-46/h1-6,9-12,17-36,49-50,55-56H,7-8,13-16H2,(H,75,76)(H,77,78)
InChIKeyRTNANCQNQYVDAG-UHFFFAOYSA-N
MW1141.44 g/mol
LogP18.46
Rot. Bonds11

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

3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid (PubChem CID 89349831) has the molecular formula C68H48N6O4S4 and a molecular weight of 1141.44 g/mol. Its IUPAC name is 3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid
PubChem CID89349831
Molecular FormulaC68H48N6O4S4
Molecular Weight1141.44 g/mol
Exact Mass1140.26
IUPAC Name3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid
SMILESO=C(O)c1cc(-c2cc(C(=O)O)cc(-c3ccc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)s3)c2)cc(-c2ccc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)s2)c1
InChIInChI=1S/C68H48N6O4S4/c75-67(76)43-31-39(29-41(33-43)59-25-27-61(79-59)53-23-21-47(63-65(53)71-81-69-63)37-17-19-51-49-13-7-15-55(49)73(57(51)35-37)45-9-3-1-4-10-45)40-30-42(34-44(32-40)68(77)78)60-26-28-62(80-60)54-24-22-48(64-66(54)72-82-70-64)38-18-20-52-50-14-8-16-56(50)74(58(52)36-38)46-11-5-2-6-12-46/h1-6,9-12,17-36,49-50,55-56H,7-8,13-16H2,(H,75,76)(H,77,78)
InChIKeyRTNANCQNQYVDAG-UHFFFAOYSA-N
XLogP18.46
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.44
LogP ≤ 518.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid?
The IUPAC name of 3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid (CID 89349831) is 3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid is O=C(O)c1cc(-c2cc(C(=O)O)cc(-c3ccc(-c4ccc(-c5ccc6c(c5)N(c5ccccc5)C5CCCC65)c5nsnc45)s3)c2)cc(-c2ccc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)s2)c1.
What is the InChIKey of 3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid?
The InChIKey is RTNANCQNQYVDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N6O4S4/c75-67(76)43-31-39(29-41(33-43)59-25-27-61(79-59)53-23-21-47(63-65(53)71-81-69-63)37-17-19-51-49-13-7-15-55(49)73(57(51)35-37)45-9-3-1-4-10-45)40-30-42(34-44(32-40)68(77)78)60-26-28-62(80-60)54-24-22-48(64-66(54)72-82-70-64)38-18-20-52-50-14-8-16-56(50)74(58(52)36-38)46-11-5-2-6-12-46/h1-6,9-12,17-36,49-50,55-56H,7-8,13-16H2,(H,75,76)(H,77,78).
What are the key properties of 3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid?
3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid has a molecular weight of 1141.44 g/mol, XLogP of 18.46, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxy-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-5-[5-[7-(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-6-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 89349831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).