6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one

C15H13Br2NOS — CID 63797858

IUPAC6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(Br)c3sccc3Br)ccc21
InChIInChI=1S/C15H13Br2NOS/c1-18-12-4-2-10(8-9(12)3-5-13(18)19)14(17)15-11(16)6-7-20-15/h2,4,6-8,14H,3,5H2,1H3
InChIKeyLSUZEWAGLYFQPS-UHFFFAOYSA-N
MW415.15 g/mol
LogP4.90
Rot. Bonds2

About 6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one

6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 63797858) has the molecular formula C15H13Br2NOS and a molecular weight of 415.15 g/mol. Its IUPAC name is 6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID63797858
Molecular FormulaC15H13Br2NOS
Molecular Weight415.15 g/mol
Exact Mass412.91
IUPAC Name6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(Br)c3sccc3Br)ccc21
InChIInChI=1S/C15H13Br2NOS/c1-18-12-4-2-10(8-9(12)3-5-13(18)19)14(17)15-11(16)6-7-20-15/h2,4,6-8,14H,3,5H2,1H3
InChIKeyLSUZEWAGLYFQPS-UHFFFAOYSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[bromo-(3-ethylthiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 79975047
6-[chloro-(3-chlorothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 80641053
6-[(3-chlorothiophen-2-yl)-hydroxymethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 80642258
6-[amino-(3-methoxythiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 81122117
6-[(4-bromophenyl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 63105040
6-(1-hydroxypropan-2-yl)-1-methyl-3,4-dihydroquinolin-2-one
CID 117312785
6-(3-bromothiophene-2-carbonyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63796681
6-(1-bromo-2,2,3,3-tetrafluoropropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 79660832
1-methyl-6-[1-(methylamino)ethyl]-3,4-dihydroquinolin-2-one
CID 63105201
6-(1-amino-2-methylpropyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63105964
6-[(5-bromofuran-2-yl)-chloromethyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 63107454
6-[bromo-(2-methylcyclopentyl)methyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 107182391

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 63797858) is 6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(C(Br)c3sccc3Br)ccc21.
What is the InChIKey of 6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is LSUZEWAGLYFQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NOS/c1-18-12-4-2-10(8-9(12)3-5-13(18)19)14(17)15-11(16)6-7-20-15/h2,4,6-8,14H,3,5H2,1H3.
What are the key properties of 6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 415.15 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(3-bromothiophen-2-yl)methyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 63797858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).