methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate

C10H11NO2S — CID 144949550

IUPACmethyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate
SMILESC=C/C(=C\N)c1ccc(C(=O)OC)s1
InChIInChI=1S/C10H11NO2S/c1-3-7(6-11)8-4-5-9(14-8)10(12)13-2/h3-6H,1,11H2,2H3/b7-6+
InChIKeyJMEWMTJXTQOPPM-VOTSOKGWSA-N
MW209.27 g/mol
LogP2.02
Rot. Bonds3

About methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate

methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate (PubChem CID 144949550) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate
PubChem CID144949550
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Namemethyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate
SMILESC=C/C(=C\N)c1ccc(C(=O)OC)s1
InChIInChI=1S/C10H11NO2S/c1-3-7(6-11)8-4-5-9(14-8)10(12)13-2/h3-6H,1,11H2,2H3/b7-6+
InChIKeyJMEWMTJXTQOPPM-VOTSOKGWSA-N
XLogP2.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hydrazine;5-methoxycarbonylthiophene-2-carboxylic acid
CID 159424463
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
methyl 5-(2,2-dibromoacetyl)thiophene-2-carboxylate
CID 57362687
methyl 5-(ethoxycarbamoyl)thiophene-2-carboxylate
CID 47154054
5-aminothiophene-2-carboxamide;methyl 5-aminothiophene-2-carboxylate
CID 158503805
methyl 5-(dimethylamino)thiophene-2-carboxylate
CID 10773874
2-O-(2-methoxyphenyl) 5-O-methyl thiophene-2,5-dicarboxylate
CID 87011686
CID 67009336
CID 67009336
methyl 5-propylthiophene-2-carboxylate
CID 14933665
1-(5-prop-2-enimidoylthiophen-2-yl)ethanone
CID 143286724
methyl 5-(2-hydroxyethyl)thiophene-2-carboxylate
CID 10845237
methyl 5-[(4-iodophenyl)carbamoyl]thiophene-2-carboxylate
CID 38768210

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate (CID 144949550) is methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate is C=C/C(=C\N)c1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate?
The InChIKey is JMEWMTJXTQOPPM-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-3-7(6-11)8-4-5-9(14-8)10(12)13-2/h3-6H,1,11H2,2H3/b7-6+.
What are the key properties of methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate?
methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate has a molecular weight of 209.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1E)-1-aminobuta-1,3-dien-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 144949550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).