3-methyl-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

C35H27N3O2S2 — CID 123968706

IUPAC3-methyl-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
SMILESCc1cc(C(=O)O)cc(-c2ccc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)s2)c1
InChIInChI=1S/C35H27N3O2S2/c1-20-16-22(18-23(17-20)35(39)40)31-14-15-32(41-31)28-13-12-25(33-34(28)37-42-36-33)21-10-11-27-26-8-5-9-29(26)38(30(27)19-21)24-6-3-2-4-7-24/h2-4,6-7,10-19,26,29H,5,8-9H2,1H3,(H,39,40)
InChIKeyOXZHGUHYKGYXLS-UHFFFAOYSA-N
MW585.75 g/mol
LogP9.55
Rot. Bonds5

About 3-methyl-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-methyl-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 123968706) has the molecular formula C35H27N3O2S2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 3-methyl-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-methyl-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 CID123968706
Molecular FormulaC35H27N3O2S2
Molecular Weight585.75 g/mol
Exact Mass585.15
IUPAC Name3-methyl-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
SMILESCc1cc(C(=O)O)cc(-c2ccc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)s2)c1
InChIInChI=1S/C35H27N3O2S2/c1-20-16-22(18-23(17-20)35(39)40)31-14-15-32(41-31)28-13-12-25(33-34(28)37-42-36-33)21-10-11-27-26-8-5-9-29(26)38(30(27)19-21)24-6-3-2-4-7-24/h2-4,6-7,10-19,26,29H,5,8-9H2,1H3,(H,39,40)
InChIKeyOXZHGUHYKGYXLS-UHFFFAOYSA-N
XLogP9.55
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-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-methyl-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-methyl-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 123968706) is 3-methyl-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-methyl-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-methyl-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 Cc1cc(C(=O)O)cc(-c2ccc(-c3ccc(-c4ccc5c(c4)N(c4ccccc4)C4CCCC54)c4nsnc34)s2)c1.
What is the InChIKey of 3-methyl-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 OXZHGUHYKGYXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O2S2/c1-20-16-22(18-23(17-20)35(39)40)31-14-15-32(41-31)28-13-12-25(33-34(28)37-42-36-33)21-10-11-27-26-8-5-9-29(26)38(30(27)19-21)24-6-3-2-4-7-24/h2-4,6-7,10-19,26,29H,5,8-9H2,1H3,(H,39,40).
What are the key properties of 3-methyl-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-methyl-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 585.75 g/mol, XLogP of 9.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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 123968706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).