ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate

C17H20N4O2S — CID 4829410

IUPACethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C=NNc2ccccc2)sc1N=CN(C)C
InChIInChI=1S/C17H20N4O2S/c1-4-23-17(22)15-10-14(24-16(15)18-12-21(2)3)11-19-20-13-8-6-5-7-9-13/h5-12,20H,4H2,1-3H3
InChIKeyYGXFHUDODJXBJI-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.59
Rot. Bonds7

About ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate

ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate (PubChem CID 4829410) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate
PubChem CID4829410
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Nameethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C=NNc2ccccc2)sc1N=CN(C)C
InChIInChI=1S/C17H20N4O2S/c1-4-23-17(22)15-10-14(24-16(15)18-12-21(2)3)11-19-20-13-8-6-5-7-9-13/h5-12,20H,4H2,1-3H3
InChIKeyYGXFHUDODJXBJI-UHFFFAOYSA-N
XLogP3.59
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate (CID 4829410) is ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate is CCOC(=O)c1cc(C=NNc2ccccc2)sc1N=CN(C)C.
What is the InChIKey of ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate?
The InChIKey is YGXFHUDODJXBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-4-23-17(22)15-10-14(24-16(15)18-12-21(2)3)11-19-20-13-8-6-5-7-9-13/h5-12,20H,4H2,1-3H3.
What are the key properties of ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate?
ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylaminomethylideneamino)-5-[(phenylhydrazinylidene)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 4829410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).