(4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C17H18BrNO4S — CID 55872666

IUPAC(4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)c1Br
InChIInChI=1S/C17H18BrNO4S/c1-10-15(16(18)11(2)23-10)17(20)19-8-4-5-12-9-13(24(3,21)22)6-7-14(12)19/h6-7,9H,4-5,8H2,1-3H3
InChIKeyQUKHUXSVURKELF-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.66
Rot. Bonds2

About (4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone

(4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 55872666) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is (4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID55872666
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name(4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)c1Br
InChIInChI=1S/C17H18BrNO4S/c1-10-15(16(18)11(2)23-10)17(20)19-8-4-5-12-9-13(24(3,21)22)6-7-14(12)19/h6-7,9H,4-5,8H2,1-3H3
InChIKeyQUKHUXSVURKELF-UHFFFAOYSA-N
XLogP3.66
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone with MolForge

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Related Compounds

(4-bromo-2,5-dimethylfuran-3-yl)-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 167968828
(4-chloro-2-iodophenyl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55874081
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(5-piperidin-1-ylsulfonylfuran-2-yl)methanone
CID 55873184
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 55661323
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(2-propan-2-ylpyrazol-3-yl)methanone
CID 154737874
ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 55661138
(3-hydroxyquinolin-4-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 71911434
(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55873819
N-tert-butyl-4-methyl-3-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzenesulfonamide
CID 55872397
(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 47026550
(2-methylquinolin-4-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 60530096
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-[3-methyl-4-(tetrazol-1-yl)phenyl]methanone
CID 55873057

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 55872666) is (4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1oc(C)c(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)c1Br.
What is the InChIKey of (4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is QUKHUXSVURKELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-10-15(16(18)11(2)23-10)17(20)19-8-4-5-12-9-13(24(3,21)22)6-7-14(12)19/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of (4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone?
(4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 412.31 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dimethylfuran-3-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 55872666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).