5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one

C100H122BrF2N11O22S6 — CID 167626062

IUPAC5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one
SMILESCO.COC(=O)CCCS.COC(=O)CCCS(=O)(=O)c1cccc2ncc(OC)cc12.COC(=O)CCCSc1cccc2ncc(OC)cc12.COc1cnc2cccc(Br)c2c1.COc1cnc2cccc(S(=O)(=O)CCCC(=O)N3CCN(c4ncc(F)cc4C)C[C@@H]3C)c2c1.COc1cnc2cccc(S(=O)(=O)CCCC(=O)O)c2c1.Cc1cc(F)cnc1N1CCNC(C)C1.O=C1CCCS1
InChIInChI=1S/C25H29FN4O4S.C15H17NO5S.C15H17NO3S.C14H15NO5S.C11H16FN3.C10H8BrNO.C5H10O2S.C4H6OS.CH4O/c1-17-12-19(26)14-28-25(17)29-9-10-30(18(2)16-29)24(31)8-5-11-35(32,33)23-7-4-6-22-21(23)13-20(34-3)15-27-22;1-20-11-9-12-13(16-10-11)5-3-6-14(12)22(18,19)8-4-7-15(17)21-2;1-18-11-9-12-13(16-10-11)5-3-6-14(12)20-8-4-7-15(17)19-2;1-20-10-8-11-12(15-9-10)4-2-5-13(11)21(18,19)7-3-6-14(16)17;1-8-5-10(12)6-14-11(8)15-4-3-13-9(2)7-15;1-13-7-5-8-9(11)3-2-4-10(8)12-6-7;1-7-5(6)3-2-4-8;5-4-2-1-3-6-4;1-2/h4,6-7,12-15,18H,5,8-11,16H2,1-3H3;3,5-6,9-10H,4,7-8H2,1-2H3;3,5-6,9-10H,4,7-8H2,1-2H3;2,4-5,8-9H,3,6-7H2,1H3,(H,16,17);5-6,9,13H,3-4,7H2,1-2H3;2-6H,1H3;8H,2-4H2,1H3;1-3H2;2H,1H3/t18-;;;;;;;;/m0......../s1
InChIKeyNCQJCBXGMPMEGN-SWKBLGRISA-N
MW2140.43 g/mol
LogP16.37
Rot. Bonds30

About 5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one

5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one (PubChem CID 167626062) has the molecular formula C100H122BrF2N11O22S6 and a molecular weight of 2140.43 g/mol. Its IUPAC name is 5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one.

Molecular Properties

Compound Name5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one
PubChem CID167626062
Molecular FormulaC100H122BrF2N11O22S6
Molecular Weight2140.43 g/mol
Exact Mass2137.62
IUPAC Name5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one
SMILESCO.COC(=O)CCCS.COC(=O)CCCS(=O)(=O)c1cccc2ncc(OC)cc12.COC(=O)CCCSc1cccc2ncc(OC)cc12.COc1cnc2cccc(Br)c2c1.COc1cnc2cccc(S(=O)(=O)CCCC(=O)N3CCN(c4ncc(F)cc4C)C[C@@H]3C)c2c1.COc1cnc2cccc(S(=O)(=O)CCCC(=O)O)c2c1.Cc1cc(F)cnc1N1CCNC(C)C1.O=C1CCCS1
InChIInChI=1S/C25H29FN4O4S.C15H17NO5S.C15H17NO3S.C14H15NO5S.C11H16FN3.C10H8BrNO.C5H10O2S.C4H6OS.CH4O/c1-17-12-19(26)14-28-25(17)29-9-10-30(18(2)16-29)24(31)8-5-11-35(32,33)23-7-4-6-22-21(23)13-20(34-3)15-27-22;1-20-11-9-12-13(16-10-11)5-3-6-14(12)22(18,19)8-4-7-15(17)21-2;1-18-11-9-12-13(16-10-11)5-3-6-14(12)20-8-4-7-15(17)19-2;1-20-10-8-11-12(15-9-10)4-2-5-13(11)21(18,19)7-3-6-14(16)17;1-8-5-10(12)6-14-11(8)15-4-3-13-9(2)7-15;1-13-7-5-8-9(11)3-2-4-10(8)12-6-7;1-7-5(6)3-2-4-8;5-4-2-1-3-6-4;1-2/h4,6-7,12-15,18H,5,8-11,16H2,1-3H3;3,5-6,9-10H,4,7-8H2,1-2H3;3,5-6,9-10H,4,7-8H2,1-2H3;2,4-5,8-9H,3,6-7H2,1H3,(H,16,17);5-6,9,13H,3-4,7H2,1-2H3;2-6H,1H3;8H,2-4H2,1H3;1-3H2;2H,1H3/t18-;;;;;;;;/m0......../s1
InChIKeyNCQJCBXGMPMEGN-SWKBLGRISA-N
XLogP16.37
TPSA431.12 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds30
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002140.43
LogP ≤ 516.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one?
The IUPAC name of 5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one (CID 167626062) is 5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one.
What is the SMILES notation for 5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one?
The canonical SMILES for 5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one is CO.COC(=O)CCCS.COC(=O)CCCS(=O)(=O)c1cccc2ncc(OC)cc12.COC(=O)CCCSc1cccc2ncc(OC)cc12.COc1cnc2cccc(Br)c2c1.COc1cnc2cccc(S(=O)(=O)CCCC(=O)N3CCN(c4ncc(F)cc4C)C[C@@H]3C)c2c1.COc1cnc2cccc(S(=O)(=O)CCCC(=O)O)c2c1.Cc1cc(F)cnc1N1CCNC(C)C1.O=C1CCCS1.
What is the InChIKey of 5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one?
The InChIKey is NCQJCBXGMPMEGN-SWKBLGRISA-N. The full InChI is InChI=1S/C25H29FN4O4S.C15H17NO5S.C15H17NO3S.C14H15NO5S.C11H16FN3.C10H8BrNO.C5H10O2S.C4H6OS.CH4O/c1-17-12-19(26)14-28-25(17)29-9-10-30(18(2)16-29)24(31)8-5-11-35(32,33)23-7-4-6-22-21(23)13-20(34-3)15-27-22;1-20-11-9-12-13(16-10-11)5-3-6-14(12)22(18,19)8-4-7-15(17)21-2;1-18-11-9-12-13(16-10-11)5-3-6-14(12)20-8-4-7-15(17)19-2;1-20-10-8-11-12(15-9-10)4-2-5-13(11)21(18,19)7-3-6-14(16)17;1-8-5-10(12)6-14-11(8)15-4-3-13-9(2)7-15;1-13-7-5-8-9(11)3-2-4-10(8)12-6-7;1-7-5(6)3-2-4-8;5-4-2-1-3-6-4;1-2/h4,6-7,12-15,18H,5,8-11,16H2,1-3H3;3,5-6,9-10H,4,7-8H2,1-2H3;3,5-6,9-10H,4,7-8H2,1-2H3;2,4-5,8-9H,3,6-7H2,1H3,(H,16,17);5-6,9,13H,3-4,7H2,1-2H3;2-6H,1H3;8H,2-4H2,1H3;1-3H2;2H,1H3/t18-;;;;;;;;/m0......../s1.
What are the key properties of 5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one?
5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one has a molecular weight of 2140.43 g/mol, XLogP of 16.37, 30 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methoxyquinoline;1-(5-fluoro-3-methyl-2-pyridinyl)-3-methylpiperazine;1-[(2S)-4-(5-fluoro-3-methyl-2-pyridinyl)-2-methylpiperazin-1-yl]-4-(3-methoxyquinolin-5-yl)sulfonylbutan-1-one;methanol;4-(3-methoxyquinolin-5-yl)sulfonylbutanoic acid;methyl 4-(3-methoxyquinolin-5-yl)sulfanylbutanoate;methyl 4-(3-methoxyquinolin-5-yl)sulfonylbutanoate;methyl 4-sulfanylbutanoate;thiolan-2-one is sourced from PubChem (CID 167626062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).