ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate

C17H16FNO3S — CID 4084209

IUPACethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C=Cc2ccc(F)cc2)cc1C
InChIInChI=1S/C17H16FNO3S/c1-3-22-17(21)16-11(2)10-15(23-16)19-14(20)9-6-12-4-7-13(18)8-5-12/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyNEMYELIQMKYJRP-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.02
Rot. Bonds5

About ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate

ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate (PubChem CID 4084209) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
PubChem CID4084209
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Nameethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C=Cc2ccc(F)cc2)cc1C
InChIInChI=1S/C17H16FNO3S/c1-3-22-17(21)16-11(2)10-15(23-16)19-14(20)9-6-12-4-7-13(18)8-5-12/h4-10H,3H2,1-2H3,(H,19,20)
InChIKeyNEMYELIQMKYJRP-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.02
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 ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate (CID 4084209) is ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)C=Cc2ccc(F)cc2)cc1C.
What is the InChIKey of ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is NEMYELIQMKYJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-3-22-17(21)16-11(2)10-15(23-16)19-14(20)9-6-12-4-7-13(18)8-5-12/h4-10H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate?
ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4084209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).