1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one

C15H11Br2NO2S — CID 62018999

IUPAC1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one
SMILESO=C(CN1C(=O)CCc2ccccc21)c1cc(Br)sc1Br
InChIInChI=1S/C15H11Br2NO2S/c16-13-7-10(15(17)21-13)12(19)8-18-11-4-2-1-3-9(11)5-6-14(18)20/h1-4,7H,5-6,8H2
InChIKeyPBFDTGYNNQZSLQ-UHFFFAOYSA-N
MW429.13 g/mol
LogP4.44
Rot. Bonds3

About 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one

1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one (PubChem CID 62018999) has the molecular formula C15H11Br2NO2S and a molecular weight of 429.13 g/mol. Its IUPAC name is 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one
PubChem CID62018999
Molecular FormulaC15H11Br2NO2S
Molecular Weight429.13 g/mol
Exact Mass426.89
IUPAC Name1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one
SMILESO=C(CN1C(=O)CCc2ccccc21)c1cc(Br)sc1Br
InChIInChI=1S/C15H11Br2NO2S/c16-13-7-10(15(17)21-13)12(19)8-18-11-4-2-1-3-9(11)5-6-14(18)20/h1-4,7H,5-6,8H2
InChIKeyPBFDTGYNNQZSLQ-UHFFFAOYSA-N
XLogP4.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.13
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one (CID 62018999) is 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one is O=C(CN1C(=O)CCc2ccccc21)c1cc(Br)sc1Br.
What is the InChIKey of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one?
The InChIKey is PBFDTGYNNQZSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2NO2S/c16-13-7-10(15(17)21-13)12(19)8-18-11-4-2-1-3-9(11)5-6-14(18)20/h1-4,7H,5-6,8H2.
What are the key properties of 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one?
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one has a molecular weight of 429.13 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 62018999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).