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

C21H21N3O2S — CID 18833295

IUPAC[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate
SMILESCc1nn(-c2ccccc2)c2c1/C(=N/OC(=O)c1cccs1)CC(C)(C)C2
InChIInChI=1S/C21H21N3O2S/c1-14-19-16(23-26-20(25)18-10-7-11-27-18)12-21(2,3)13-17(19)24(22-14)15-8-5-4-6-9-15/h4-11H,12-13H2,1-3H3/b23-16+
InChIKeyOUEQKMFWGACICL-XQNSMLJCSA-N
MW379.49 g/mol
LogP4.78
Rot. Bonds3

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

[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate (PubChem CID 18833295) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate
PubChem CID18833295
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate
SMILESCc1nn(-c2ccccc2)c2c1/C(=N/OC(=O)c1cccs1)CC(C)(C)C2
InChIInChI=1S/C21H21N3O2S/c1-14-19-16(23-26-20(25)18-10-7-11-27-18)12-21(2,3)13-17(19)24(22-14)15-8-5-4-6-9-15/h4-11H,12-13H2,1-3H3/b23-16+
InChIKeyOUEQKMFWGACICL-XQNSMLJCSA-N
XLogP4.78
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate?
The IUPAC name of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate (CID 18833295) is [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate.
What is the SMILES notation for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate?
The canonical SMILES for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate is Cc1nn(-c2ccccc2)c2c1/C(=N/OC(=O)c1cccs1)CC(C)(C)C2.
What is the InChIKey of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate?
The InChIKey is OUEQKMFWGACICL-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-19-16(23-26-20(25)18-10-7-11-27-18)12-21(2,3)13-17(19)24(22-14)15-8-5-4-6-9-15/h4-11H,12-13H2,1-3H3/b23-16+.
What are the key properties of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate?
[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate has a molecular weight of 379.49 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] thiophene-2-carboxylate is sourced from PubChem (CID 18833295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).