(E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one

C23H16BrNO2S — CID 71570953

IUPAC(E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C23H16BrNO2S/c1-27-17-8-6-15(7-9-17)18-14-16-4-2-3-5-19(16)25-20(18)10-11-21(26)22-12-13-23(24)28-22/h2-14H,1H3/b11-10+
InChIKeyXXDBKCXPBNATCE-ZHACJKMWSA-N
MW450.36 g/mol
LogP6.63
Rot. Bonds5

About (E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one

(E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one (PubChem CID 71570953) has the molecular formula C23H16BrNO2S and a molecular weight of 450.36 g/mol. Its IUPAC name is (E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
PubChem CID71570953
Molecular FormulaC23H16BrNO2S
Molecular Weight450.36 g/mol
Exact Mass449.01
IUPAC Name(E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(Br)s2)cc1
InChIInChI=1S/C23H16BrNO2S/c1-27-17-8-6-15(7-9-17)18-14-16-4-2-3-5-19(16)25-20(18)10-11-21(26)22-12-13-23(24)28-22/h2-14H,1H3/b11-10+
InChIKeyXXDBKCXPBNATCE-ZHACJKMWSA-N
XLogP6.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 56.63
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)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one (CID 71570953) is (E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one is COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2ccc(Br)s2)cc1.
What is the InChIKey of (E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
The InChIKey is XXDBKCXPBNATCE-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H16BrNO2S/c1-27-17-8-6-15(7-9-17)18-14-16-4-2-3-5-19(16)25-20(18)10-11-21(26)22-12-13-23(24)28-22/h2-14H,1H3/b11-10+.
What are the key properties of (E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one?
(E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one has a molecular weight of 450.36 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromothiophen-2-yl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 71570953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).