6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

C14H10BrClFNOS — CID 80642266

IUPAC6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Br)c3sccc3Cl)c(F)cc2N1
InChIInChI=1S/C14H10BrClFNOS/c15-13(14-9(16)3-4-20-14)8-5-7-1-2-12(19)18-11(7)6-10(8)17/h3-6,13H,1-2H2,(H,18,19)
InChIKeySTKFJRQDRNVUNX-UHFFFAOYSA-N
MW374.66 g/mol
LogP4.91
Rot. Bonds2

About 6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 80642266) has the molecular formula C14H10BrClFNOS and a molecular weight of 374.66 g/mol. Its IUPAC name is 6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID80642266
Molecular FormulaC14H10BrClFNOS
Molecular Weight374.66 g/mol
Exact Mass372.93
IUPAC Name6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(C(Br)c3sccc3Cl)c(F)cc2N1
InChIInChI=1S/C14H10BrClFNOS/c15-13(14-9(16)3-4-20-14)8-5-7-1-2-12(19)18-11(7)6-10(8)17/h3-6,13H,1-2H2,(H,18,19)
InChIKeySTKFJRQDRNVUNX-UHFFFAOYSA-N
XLogP4.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.66
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 81119515
6-[bromo-(3-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61096589
6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 103404357
6-[amino-(4-chlorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457663
6-[(4-chlorophenyl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61080517
6-[chloro-(2-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61086278
6-[amino-(5-chlorofuran-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 106684062
6-[bromo(cycloheptyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 63442796
6-[(5-bromofuran-2-yl)-chloromethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61085252
6-[cyclohexyl(hydroxy)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61081459
6-(1-chloro-2-phenylethyl)-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61083648
6-bromo-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457689

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 80642266) is 6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(C(Br)c3sccc3Cl)c(F)cc2N1.
What is the InChIKey of 6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is STKFJRQDRNVUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFNOS/c15-13(14-9(16)3-4-20-14)8-5-7-1-2-12(19)18-11(7)6-10(8)17/h3-6,13H,1-2H2,(H,18,19).
What are the key properties of 6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 374.66 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 80642266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).