methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate

C9H11NO3S — CID 20678897

IUPACmethyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1/N=C(\C)OC
InChIInChI=1S/C9H11NO3S/c1-6(12-2)10-8-7(4-5-14-8)9(11)13-3/h4-5H,1-3H3/b10-6+
InChIKeyDMPDDBRCTUSNGZ-UXBLZVDNSA-N
MW213.26 g/mol
LogP2.23
Rot. Bonds2

About methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate

methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate (PubChem CID 20678897) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate
PubChem CID20678897
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Namemethyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1/N=C(\C)OC
InChIInChI=1S/C9H11NO3S/c1-6(12-2)10-8-7(4-5-14-8)9(11)13-3/h4-5H,1-3H3/b10-6+
InChIKeyDMPDDBRCTUSNGZ-UXBLZVDNSA-N
XLogP2.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetylthiophene-3-carboxylate
CID 13447179
methyl 2-ethylthiophene-3-carboxylate
CID 13099127
methyl 2-methylsulfonylthiophene-3-carboxylate
CID 166260160
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 2-(3-bromothiophen-2-yl)thiophene-3-carboxylate;molecular hydrogen
CID 167618862
methyl 2-[(2-ethoxycarbonyl-4,4,4-trifluoro-3-hydroxybut-2-enylidene)amino]thiophene-3-carboxylate
CID 135532942
methyl 2-(3-methylhexan-3-yl)thiophene-3-carboxylate
CID 138502818
methyl (1E)-N-(1,3-thiazol-2-yl)ethanimidate
CID 76851886
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
methyl 2-[(3-methoxy-2-methyl-3-oxopropyl)amino]thiophene-3-carboxylate
CID 82316810
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate
CID 155662295

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate (CID 20678897) is methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate is COC(=O)c1ccsc1/N=C(\C)OC.
What is the InChIKey of methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate?
The InChIKey is DMPDDBRCTUSNGZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-6(12-2)10-8-7(4-5-14-8)9(11)13-3/h4-5H,1-3H3/b10-6+.
What are the key properties of methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate?
methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-1-methoxyethylideneamino]thiophene-3-carboxylate is sourced from PubChem (CID 20678897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).