(E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one

C23H17NO2S — CID 71570954

IUPAC(E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one
SMILESCOc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccsc2)cc1
InChIInChI=1S/C23H17NO2S/c1-26-19-8-6-16(7-9-19)20-14-17-4-2-3-5-21(17)24-22(20)10-11-23(25)18-12-13-27-15-18/h2-15H,1H3/b11-10+
InChIKeyVQIYFSJVGWDPGM-ZHACJKMWSA-N
MW371.46 g/mol
LogP5.87
Rot. Bonds5

About (E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one

(E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one (PubChem CID 71570954) has the molecular formula C23H17NO2S and a molecular weight of 371.46 g/mol. Its IUPAC name is (E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one
PubChem CID71570954
Molecular FormulaC23H17NO2S
Molecular Weight371.46 g/mol
Exact Mass371.10
IUPAC Name(E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one
SMILESCOc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccsc2)cc1
InChIInChI=1S/C23H17NO2S/c1-26-19-8-6-16(7-9-19)20-14-17-4-2-3-5-21(17)24-22(20)10-11-23(25)18-12-13-27-15-18/h2-15H,1H3/b11-10+
InChIKeyVQIYFSJVGWDPGM-ZHACJKMWSA-N
XLogP5.87
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 55.87
H-Bond Donors ≤ 50
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 (E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one (CID 71570954) is (E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one is COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccsc2)cc1.
What is the InChIKey of (E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one?
The InChIKey is VQIYFSJVGWDPGM-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H17NO2S/c1-26-19-8-6-16(7-9-19)20-14-17-4-2-3-5-21(17)24-22(20)10-11-23(25)18-12-13-27-15-18/h2-15H,1H3/b11-10+.
What are the key properties of (E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one?
(E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one has a molecular weight of 371.46 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 71570954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).