methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate

C20H21NO2S — CID 166606279

IUPACmethyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H](CNCc2cccc(-c3ccsc3)c2)C=C1
InChIInChI=1S/C20H21NO2S/c1-23-20(22)17-7-5-15(6-8-17)12-21-13-16-3-2-4-18(11-16)19-9-10-24-14-19/h2-11,14-15,17,21H,12-13H2,1H3/t15-,17+
InChIKeyVEZUXPCHPUAMSO-WOVMCDHWSA-N
MW339.46 g/mol
LogP4.04
Rot. Bonds6

About methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate

methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate (PubChem CID 166606279) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate
PubChem CID166606279
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Namemethyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)[C@H]1C=C[C@@H](CNCc2cccc(-c3ccsc3)c2)C=C1
InChIInChI=1S/C20H21NO2S/c1-23-20(22)17-7-5-15(6-8-17)12-21-13-16-3-2-4-18(11-16)19-9-10-24-14-19/h2-11,14-15,17,21H,12-13H2,1H3/t15-,17+
InChIKeyVEZUXPCHPUAMSO-WOVMCDHWSA-N
XLogP4.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate (CID 166606279) is methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate is COC(=O)[C@H]1C=C[C@@H](CNCc2cccc(-c3ccsc3)c2)C=C1.
What is the InChIKey of methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate?
The InChIKey is VEZUXPCHPUAMSO-WOVMCDHWSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-23-20(22)17-7-5-15(6-8-17)12-21-13-16-3-2-4-18(11-16)19-9-10-24-14-19/h2-11,14-15,17,21H,12-13H2,1H3/t15-,17+.
What are the key properties of methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate?
methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3-thiophen-3-ylphenyl)methylamino]methyl]cyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 166606279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).