methyl 4-(thiophen-2-ylmethylideneamino)benzoate

C13H11NO2S — CID 681332

IUPACmethyl 4-(thiophen-2-ylmethylideneamino)benzoate
SMILESCOC(=O)c1ccc(/N=C/c2cccs2)cc1
InChIInChI=1S/C13H11NO2S/c1-16-13(15)10-4-6-11(7-5-10)14-9-12-3-2-8-17-12/h2-9H,1H3/b14-9+
InChIKeyGJOVIKHZUABMQE-NTEUORMPSA-N
MW245.30 g/mol
LogP3.29
Rot. Bonds3

About methyl 4-(thiophen-2-ylmethylideneamino)benzoate

methyl 4-(thiophen-2-ylmethylideneamino)benzoate (PubChem CID 681332) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is methyl 4-(thiophen-2-ylmethylideneamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(thiophen-2-ylmethylideneamino)benzoate
PubChem CID681332
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Namemethyl 4-(thiophen-2-ylmethylideneamino)benzoate
SMILESCOC(=O)c1ccc(/N=C/c2cccs2)cc1
InChIInChI=1S/C13H11NO2S/c1-16-13(15)10-4-6-11(7-5-10)14-9-12-3-2-8-17-12/h2-9H,1H3/b14-9+
InChIKeyGJOVIKHZUABMQE-NTEUORMPSA-N
XLogP3.29
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(thiophen-2-ylmethylideneamino)benzoate?
The IUPAC name of methyl 4-(thiophen-2-ylmethylideneamino)benzoate (CID 681332) is methyl 4-(thiophen-2-ylmethylideneamino)benzoate.
What is the SMILES notation for methyl 4-(thiophen-2-ylmethylideneamino)benzoate?
The canonical SMILES for methyl 4-(thiophen-2-ylmethylideneamino)benzoate is COC(=O)c1ccc(/N=C/c2cccs2)cc1.
What is the InChIKey of methyl 4-(thiophen-2-ylmethylideneamino)benzoate?
The InChIKey is GJOVIKHZUABMQE-NTEUORMPSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-16-13(15)10-4-6-11(7-5-10)14-9-12-3-2-8-17-12/h2-9H,1H3/b14-9+.
What are the key properties of methyl 4-(thiophen-2-ylmethylideneamino)benzoate?
methyl 4-(thiophen-2-ylmethylideneamino)benzoate has a molecular weight of 245.30 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(thiophen-2-ylmethylideneamino)benzoate is sourced from PubChem (CID 681332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).