methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate

C16H15NO3S — CID 170733917

IUPACmethyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate
SMILES[H]/N=C(\OC(=C)Cc1ccc(C(=O)OC)s1)c1ccccc1
InChIInChI=1S/C16H15NO3S/c1-11(20-15(17)12-6-4-3-5-7-12)10-13-8-9-14(21-13)16(18)19-2/h3-9,17H,1,10H2,2H3/b17-15-
InChIKeyYZUYWLPYBJSNIZ-ICFOKQHNSA-N
MW301.37 g/mol
LogP3.63
Rot. Bonds5

About methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate

methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate (PubChem CID 170733917) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate
PubChem CID170733917
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namemethyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate
SMILES[H]/N=C(\OC(=C)Cc1ccc(C(=O)OC)s1)c1ccccc1
InChIInChI=1S/C16H15NO3S/c1-11(20-15(17)12-6-4-3-5-7-12)10-13-8-9-14(21-13)16(18)19-2/h3-9,17H,1,10H2,2H3/b17-15-
InChIKeyYZUYWLPYBJSNIZ-ICFOKQHNSA-N
XLogP3.63
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate (CID 170733917) is methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate is [H]/N=C(\OC(=C)Cc1ccc(C(=O)OC)s1)c1ccccc1.
What is the InChIKey of methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate?
The InChIKey is YZUYWLPYBJSNIZ-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11(20-15(17)12-6-4-3-5-7-12)10-13-8-9-14(21-13)16(18)19-2/h3-9,17H,1,10H2,2H3/b17-15-.
What are the key properties of methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate?
methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(benzenecarboximidoyloxy)prop-2-enyl]thiophene-2-carboxylate is sourced from PubChem (CID 170733917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).