methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate

C9H11NO2S — CID 20677655

IUPACmethyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/CN)s1
InChIInChI=1S/C9H11NO2S/c1-12-9(11)8-5-4-7(13-8)3-2-6-10/h2-5H,6,10H2,1H3/b3-2+
InChIKeyTUTKFWOSXJLEGA-NSCUHMNNSA-N
MW197.26 g/mol
LogP1.51
Rot. Bonds3

About methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate

methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate (PubChem CID 20677655) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate
PubChem CID20677655
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Namemethyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/CN)s1
InChIInChI=1S/C9H11NO2S/c1-12-9(11)8-5-4-7(13-8)3-2-6-10/h2-5H,6,10H2,1H3/b3-2+
InChIKeyTUTKFWOSXJLEGA-NSCUHMNNSA-N
XLogP1.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate (CID 20677655) is methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate is COC(=O)c1ccc(/C=C/CN)s1.
What is the InChIKey of methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate?
The InChIKey is TUTKFWOSXJLEGA-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-12-9(11)8-5-4-7(13-8)3-2-6-10/h2-5H,6,10H2,1H3/b3-2+.
What are the key properties of methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate?
methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate has a molecular weight of 197.26 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-aminoprop-1-enyl]thiophene-2-carboxylate is sourced from PubChem (CID 20677655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).