methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate

C17H18N2O2S — CID 155784024

IUPACmethyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1/N=C1\CCCN1c1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-12-11-14(17(20)21-2)16(22-12)18-15-9-6-10-19(15)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3/b18-15+
InChIKeyFOILDMYIWMBZPX-OBGWFSINSA-N
MW314.41 g/mol
LogP4.17
Rot. Bonds3

About methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate

methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate (PubChem CID 155784024) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate
PubChem CID155784024
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Namemethyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1/N=C1\CCCN1c1ccccc1
InChIInChI=1S/C17H18N2O2S/c1-12-11-14(17(20)21-2)16(22-12)18-15-9-6-10-19(15)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3/b18-15+
InChIKeyFOILDMYIWMBZPX-OBGWFSINSA-N
XLogP4.17
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(E)-(E)-5-methoxycarbonylmethylene-4-oxo-3-phenyl-1,3-thiazolidin-2-ylideneamino]-4,5-dimethyl-3-thenoate
CID 41473737
ethyl 2-((E)-((E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenylthiazolidin-2-ylidene)amino)-4,5-dimethylthiophene-3-carboxylate
CID 6124923
2-Anilino-6-methylthieno[2,3-d][1,3]oxazin-4-one
CID 9878332
Methyl 2-[(2-cyclobutyl-6-oxo-1-phenylpyrimidin-4-yl)amino]-5-methylthiophene-3-carboxylate
CID 118560835
Methyl 3-[(1-phenylpyrrolidin-2-ylidene)amino]thiophene-2-carboxylate
CID 148216189
methyl 2-[(E)-[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate
CID 155783982
methyl 2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate
CID 155784008
4,5-Dimethyl-2-[(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylic acid
CID 156084860
Methyl 2-[(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate
CID 156174474
Methyl 5-methyl-2-[(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate
CID 156174475
4-Methyl-3-[(1-phenylpyrrolidin-2-ylidene)amino]thiophene-2-carboxylic acid
CID 156174476
Methyl 2-[[1-(4-morpholin-4-ylphenyl)pyrrolidin-2-ylidene]amino]thiophene-3-carboxylate
CID 160022659

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate (CID 155784024) is methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1/N=C1\CCCN1c1ccccc1.
What is the InChIKey of methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate?
The InChIKey is FOILDMYIWMBZPX-OBGWFSINSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12-11-14(17(20)21-2)16(22-12)18-15-9-6-10-19(15)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3/b18-15+.
What are the key properties of methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate?
methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[(E)-(1-phenylpyrrolidin-2-ylidene)amino]thiophene-3-carboxylate is sourced from PubChem (CID 155784024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).