2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C72H69BrCl2F4N8O8S4 — CID 159263382

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(SCC(=O)N2CCCc3cccc(C)c32)c(Cl)c1.Cc1cccc2c1N(C(=O)CSc1ccc(Br)cn1)CCC2.Cc1cccc2c1N(C(=O)CSc1ncc(C(=O)O)cc1Cl)CCC2.Cc1cccc2c1N(C(=O)CSc1ncc(C(F)(F)F)cc1F)CCC2
InChIInChI=1S/C19H19ClN2O3S.C18H17ClN2O3S.C18H16F4N2OS.C17H17BrN2OS/c1-12-5-3-6-13-7-4-8-22(17(12)13)16(23)11-26-18-15(20)9-14(10-21-18)19(24)25-2;1-11-4-2-5-12-6-3-7-21(16(11)12)15(22)10-25-17-14(19)8-13(9-20-17)18(23)24;1-11-4-2-5-12-6-3-7-24(16(11)12)15(25)10-26-17-14(19)8-13(9-23-17)18(20,21)22;1-12-4-2-5-13-6-3-9-20(17(12)13)16(21)11-22-15-8-7-14(18)10-19-15/h3,5-6,9-10H,4,7-8,11H2,1-2H3;2,4-5,8-9H,3,6-7,10H2,1H3,(H,23,24);2,4-5,8-9H,3,6-7,10H2,1H3;2,4-5,7-8,10H,3,6,9,11H2,1H3
InChIKeyKWUFTEOUODBRSV-UHFFFAOYSA-N
MW1529.46 g/mol
LogP16.56
Rot. Bonds14

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate

2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 159263382) has the molecular formula C72H69BrCl2F4N8O8S4 and a molecular weight of 1529.46 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID159263382
Molecular FormulaC72H69BrCl2F4N8O8S4
Molecular Weight1529.46 g/mol
Exact Mass1526.26
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(SCC(=O)N2CCCc3cccc(C)c32)c(Cl)c1.Cc1cccc2c1N(C(=O)CSc1ccc(Br)cn1)CCC2.Cc1cccc2c1N(C(=O)CSc1ncc(C(=O)O)cc1Cl)CCC2.Cc1cccc2c1N(C(=O)CSc1ncc(C(F)(F)F)cc1F)CCC2
InChIInChI=1S/C19H19ClN2O3S.C18H17ClN2O3S.C18H16F4N2OS.C17H17BrN2OS/c1-12-5-3-6-13-7-4-8-22(17(12)13)16(23)11-26-18-15(20)9-14(10-21-18)19(24)25-2;1-11-4-2-5-12-6-3-7-21(16(11)12)15(22)10-25-17-14(19)8-13(9-20-17)18(23)24;1-11-4-2-5-12-6-3-7-24(16(11)12)15(25)10-26-17-14(19)8-13(9-23-17)18(20,21)22;1-12-4-2-5-13-6-3-9-20(17(12)13)16(21)11-22-15-8-7-14(18)10-19-15/h3,5-6,9-10H,4,7-8,11H2,1-2H3;2,4-5,8-9H,3,6-7,10H2,1H3,(H,23,24);2,4-5,8-9H,3,6-7,10H2,1H3;2,4-5,7-8,10H,3,6,9,11H2,1H3
InChIKeyKWUFTEOUODBRSV-UHFFFAOYSA-N
XLogP16.56
TPSA196.40 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.46
LogP ≤ 516.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 24900640
2-[(3,4-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[3-ethyl-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 160518597
2-[(4,5-dimethyl-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 24900710
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanone;6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 161446819
2-[[5-(1,1-difluoroethyl)-2-pyridinyl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 123284962
2-[(3-hydroxy-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143644946
methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate
CID 4852412
methyl 6-[2-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enylsulfanyl]-5-hydroxypyridine-3-carboxylate
CID 143644974
(3-chloro-4,5-dimethoxyphenyl)-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 51289133
(4-chloro-6-methyl-3-pyridinyl)-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 81229573
2-(4-bromo-2-fluorophenoxy)-1-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 43066673
1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 60704653

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 159263382) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate is COC(=O)c1cnc(SCC(=O)N2CCCc3cccc(C)c32)c(Cl)c1.Cc1cccc2c1N(C(=O)CSc1ccc(Br)cn1)CCC2.Cc1cccc2c1N(C(=O)CSc1ncc(C(=O)O)cc1Cl)CCC2.Cc1cccc2c1N(C(=O)CSc1ncc(C(F)(F)F)cc1F)CCC2.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is KWUFTEOUODBRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S.C18H17ClN2O3S.C18H16F4N2OS.C17H17BrN2OS/c1-12-5-3-6-13-7-4-8-22(17(12)13)16(23)11-26-18-15(20)9-14(10-21-18)19(24)25-2;1-11-4-2-5-12-6-3-7-21(16(11)12)15(22)10-25-17-14(19)8-13(9-20-17)18(23)24;1-11-4-2-5-12-6-3-7-24(16(11)12)15(25)10-26-17-14(19)8-13(9-23-17)18(20,21)22;1-12-4-2-5-13-6-3-9-20(17(12)13)16(21)11-22-15-8-7-14(18)10-19-15/h3,5-6,9-10H,4,7-8,11H2,1-2H3;2,4-5,8-9H,3,6-7,10H2,1H3,(H,23,24);2,4-5,8-9H,3,6-7,10H2,1H3;2,4-5,7-8,10H,3,6,9,11H2,1H3.
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 1529.46 g/mol, XLogP of 16.56, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid;2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;methyl 5-chloro-6-[2-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 159263382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).