(2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

C50H41NO6S3 — CID 142314894

IUPAC(2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCCCCCc1cc(-c2ccc3c(c2)sc2cc(N4c5ccccc5C5CCCC54)ccc23)sc1-c1sc(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)c2c1OCCO2
InChIInChI=1S/C50H41NO6S3/c1-2-3-4-5-9-28-24-40(27-14-17-33-34-19-16-30(25-42(34)58-41(33)23-27)51-38-12-7-6-10-31(38)32-11-8-13-39(32)51)59-48(28)49-47-46(56-20-21-57-47)43(60-49)26-37-44(52)35-18-15-29(50(54)55)22-36(35)45(37)53/h6-7,10,12,14-19,22-26,32,39H,2-5,8-9,11,13,20-21H2,1H3,(H,54,55)/b37-26+
InChIKeyVZJRDVKVNIPYJD-AVLPFNLUSA-N
MW848.08 g/mol
LogP13.35
Rot. Bonds10

About (2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid

(2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (PubChem CID 142314894) has the molecular formula C50H41NO6S3 and a molecular weight of 848.08 g/mol. Its IUPAC name is (2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
PubChem CID142314894
Molecular FormulaC50H41NO6S3
Molecular Weight848.08 g/mol
Exact Mass847.21
IUPAC Name(2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid
SMILESCCCCCCc1cc(-c2ccc3c(c2)sc2cc(N4c5ccccc5C5CCCC54)ccc23)sc1-c1sc(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)c2c1OCCO2
InChIInChI=1S/C50H41NO6S3/c1-2-3-4-5-9-28-24-40(27-14-17-33-34-19-16-30(25-42(34)58-41(33)23-27)51-38-12-7-6-10-31(38)32-11-8-13-39(32)51)59-48(28)49-47-46(56-20-21-57-47)43(60-49)26-37-44(52)35-18-15-29(50(54)55)22-36(35)45(37)53/h6-7,10,12,14-19,22-26,32,39H,2-5,8-9,11,13,20-21H2,1H3,(H,54,55)/b37-26+
InChIKeyVZJRDVKVNIPYJD-AVLPFNLUSA-N
XLogP13.35
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.08
LogP ≤ 513.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The IUPAC name of (2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid (CID 142314894) is (2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid.
What is the SMILES notation for (2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The canonical SMILES for (2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is CCCCCCc1cc(-c2ccc3c(c2)sc2cc(N4c5ccccc5C5CCCC54)ccc23)sc1-c1sc(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)c2c1OCCO2.
What is the InChIKey of (2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
The InChIKey is VZJRDVKVNIPYJD-AVLPFNLUSA-N. The full InChI is InChI=1S/C50H41NO6S3/c1-2-3-4-5-9-28-24-40(27-14-17-33-34-19-16-30(25-42(34)58-41(33)23-27)51-38-12-7-6-10-31(38)32-11-8-13-39(32)51)59-48(28)49-47-46(56-20-21-57-47)43(60-49)26-37-44(52)35-18-15-29(50(54)55)22-36(35)45(37)53/h6-7,10,12,14-19,22-26,32,39H,2-5,8-9,11,13,20-21H2,1H3,(H,54,55)/b37-26+.
What are the key properties of (2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid?
(2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid has a molecular weight of 848.08 g/mol, XLogP of 13.35, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-[5-[7-(2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-4-yl)dibenzothiophen-3-yl]-3-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]methylidene]-1,3-dioxoindene-5-carboxylic acid is sourced from PubChem (CID 142314894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).