[(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate

C24H26N2O2S — CID 18833443

IUPAC[(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate
SMILESCc1cc(C)cc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2cccs2)c1
InChIInChI=1S/C24H26N2O2S/c1-15-9-16(2)11-18(10-15)26-17(3)12-19-20(13-24(4,5)14-21(19)26)25-28-23(27)22-7-6-8-29-22/h6-12H,13-14H2,1-5H3/b25-20+
InChIKeyTZKZYNVZCUOQFB-LKUDQCMESA-N
MW406.55 g/mol
LogP6.00
Rot. Bonds3

About [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate

[(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate (PubChem CID 18833443) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate
PubChem CID18833443
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name[(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate
SMILESCc1cc(C)cc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2cccs2)c1
InChIInChI=1S/C24H26N2O2S/c1-15-9-16(2)11-18(10-15)26-17(3)12-19-20(13-24(4,5)14-21(19)26)25-28-23(27)22-7-6-8-29-22/h6-12H,13-14H2,1-5H3/b25-20+
InChIKeyTZKZYNVZCUOQFB-LKUDQCMESA-N
XLogP6.00
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate (CID 18833443) is [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate is Cc1cc(C)cc(-n2c(C)cc3c2CC(C)(C)C/C3=N\OC(=O)c2cccs2)c1.
What is the InChIKey of [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate?
The InChIKey is TZKZYNVZCUOQFB-LKUDQCMESA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-15-9-16(2)11-18(10-15)26-17(3)12-19-20(13-24(4,5)14-21(19)26)25-28-23(27)22-7-6-8-29-22/h6-12H,13-14H2,1-5H3/b25-20+.
What are the key properties of [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate?
[(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate has a molecular weight of 406.55 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(3,5-dimethylphenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 18833443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).