methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate

C23H23NO3S — CID 23938336

IUPACmethyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
SMILESCCOc1ccccc1C=Nc1sc(Cc2ccccc2)c(C)c1C(=O)OC
InChIInChI=1S/C23H23NO3S/c1-4-27-19-13-9-8-12-18(19)15-24-22-21(23(25)26-3)16(2)20(28-22)14-17-10-6-5-7-11-17/h5-13,15H,4,14H2,1-3H3
InChIKeyQGWJOZIAPNRXMD-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.58
Rot. Bonds7

About methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate

methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate (PubChem CID 23938336) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
PubChem CID23938336
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Namemethyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate
SMILESCCOc1ccccc1C=Nc1sc(Cc2ccccc2)c(C)c1C(=O)OC
InChIInChI=1S/C23H23NO3S/c1-4-27-19-13-9-8-12-18(19)15-24-22-21(23(25)26-3)16(2)20(28-22)14-17-10-6-5-7-11-17/h5-13,15H,4,14H2,1-3H3
InChIKeyQGWJOZIAPNRXMD-UHFFFAOYSA-N
XLogP5.58
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyphenyl)-2-[(2-ethoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3784388
4-[(5-benzyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 4082486
1-(2-ethoxyphenyl)-N-phenylmethanimine
CID 961492
methyl 5-benzyl-4-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1010283
ethyl 2-[(1-hydroxynaphthalen-2-yl)methylideneamino]-4-methyl-5-propylthiophene-3-carboxylate
CID 1049821
5-benzyl-2-[[2-(3,4-diethoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxamide
CID 1293810
methyl N-[(Z)-(2-ethoxyphenyl)methylideneamino]carbamate
CID 5417453
6-tert-butyl-2-[(2-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3748553
ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 5449819
2-[(2-ethoxyphenyl)methylideneamino]benzamide
CID 969228
dimethyl 5-[[2-(2-formylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7762726
4-methyl-2-phenyl-N-[(E)-(2-propoxyphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 110338438

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate (CID 23938336) is methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate is CCOc1ccccc1C=Nc1sc(Cc2ccccc2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate?
The InChIKey is QGWJOZIAPNRXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-4-27-19-13-9-8-12-18(19)15-24-22-21(23(25)26-3)16(2)20(28-22)14-17-10-6-5-7-11-17/h5-13,15H,4,14H2,1-3H3.
What are the key properties of methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate?
methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate has a molecular weight of 393.51 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[(2-ethoxyphenyl)methylideneamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 23938336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).