methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate

C15H13NO3S — CID 2805169

IUPACmethyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C=Cc1ccccc1
InChIInChI=1S/C15H13NO3S/c1-19-15(18)14-12(9-10-20-14)16-13(17)8-7-11-5-3-2-4-6-11/h2-10H,1H3,(H,16,17)
InChIKeyUPVRKIQHXPVRAG-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.19
Rot. Bonds4

About methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate

methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate (PubChem CID 2805169) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate
PubChem CID2805169
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Namemethyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C=Cc1ccccc1
InChIInChI=1S/C15H13NO3S/c1-19-15(18)14-12(9-10-20-14)16-13(17)8-7-11-5-3-2-4-6-11/h2-10H,1H3,(H,16,17)
InChIKeyUPVRKIQHXPVRAG-UHFFFAOYSA-N
XLogP3.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate (CID 2805169) is methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C=Cc1ccccc1.
What is the InChIKey of methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate?
The InChIKey is UPVRKIQHXPVRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-19-15(18)14-12(9-10-20-14)16-13(17)8-7-11-5-3-2-4-6-11/h2-10H,1H3,(H,16,17).
What are the key properties of methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate?
methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-phenylprop-2-enoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 2805169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).