1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one

C41H43N4O2S3+ — CID 152981149

About 1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one

1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one (PubChem CID 152981149) has the molecular formula C41H43N4O2S3+ and a molecular weight of 720.02 g/mol. Its IUPAC name is 1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one
• PubChem CID: 152981149
• Molecular Formula: C41H43N4O2S3+
• Molecular Weight: 720.02 g/mol
• Exact Mass: 719.25
• IUPAC Name: 1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one
• SMILES: C=CC(=O)CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC(=O)C=C)c4ccccc4C3(C)C)=C2Sc2nnc(SC)s2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C41H43N4O2S3/c1-8-29(46)25-44-33-19-12-10-17-31(33)40(3,4)35(44)23-21-27-15-14-16-28(37(27)49-39-43-42-38(48-7)50-39)22-24-36-41(5,6)32-18-11-13-20-34(32)45(36)26-30(47)9-2/h8-13,17-24H,1-2,14-16,25-26H2,3-7H3/q+1
• InChIKey: VVZKRNLKFDKEST-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 66.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.02
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one?

The IUPAC name of 1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one (CID 152981149) is 1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one.

What is the SMILES notation for 1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one?

The canonical SMILES for 1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one is C=CC(=O)CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC(=O)C=C)c4ccccc4C3(C)C)=C2Sc2nnc(SC)s2)C(C)(C)c2ccccc21.

What is the InChIKey of 1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one?

The InChIKey is VVZKRNLKFDKEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N4O2S3/c1-8-29(46)25-44-33-19-12-10-17-31(33)40(3,4)35(44)23-21-27-15-14-16-28(37(27)49-39-43-42-38(48-7)50-39)22-24-36-41(5,6)32-18-11-13-20-34(32)45(36)26-30(47)9-2/h8-13,17-24H,1-2,14-16,25-26H2,3-7H3/q+1.

What are the key properties of 1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one?

1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one has a molecular weight of 720.02 g/mol, XLogP of 9.54, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(2-oxobut-3-enyl)indol-1-ium-2-yl]ethenyl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]but-3-en-2-one is sourced from PubChem (CID 152981149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).