2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid

C168H164Br2N16O24S10 — CID 158160530

IUPAC2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)Nc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.CC(C)(Sc1ccncc1-c1ccc(Br)c2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Br)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(CC(N)=O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(CO)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1cccc(C#N)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccnc2ccccc12)C(=O)O.COc1ncc(-c2cnccc2SC(C)(C)C(=O)O)cn1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c2ccccc12.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C20H19NO2S.C19H16BrNO2S.C18H16N2O2S.2C17H18N2O3S.C16H14N2O2S.C16H17NO3S.C16H17NO2S.C15H14BrNO2S.C14H15N3O3S/c1-13-8-9-16(15-7-5-4-6-14(13)15)17-12-21-11-10-18(17)24-20(2,3)19(22)23;1-19(2,18(22)23)24-17-9-10-21-11-15(17)13-7-8-16(20)14-6-4-3-5-12(13)14;1-18(2,17(21)22)23-16-8-9-19-11-14(16)12-7-10-20-15-6-4-3-5-13(12)15;1-11(20)19-13-6-4-12(5-7-13)14-10-18-9-8-15(14)23-17(2,3)16(21)22;1-17(2,16(21)22)23-14-7-8-19-10-13(14)12-5-3-11(4-6-12)9-15(18)20;1-16(2,15(19)20)21-14-6-7-18-10-13(14)12-5-3-4-11(8-12)9-17;1-16(2,15(19)20)21-14-7-8-17-9-13(14)12-5-3-11(10-18)4-6-12;1-11-4-6-12(7-5-11)13-10-17-9-8-14(13)20-16(2,3)15(18)19;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10;1-14(2,12(18)19)21-11-4-5-15-8-10(11)9-6-16-13(20-3)17-7-9/h4-12H,1-3H3,(H,22,23);3-11H,1-2H3,(H,22,23);3-11H,1-2H3,(H,21,22);4-10H,1-3H3,(H,19,20)(H,21,22);3-8,10H,9H2,1-2H3,(H2,18,20)(H,21,22);3-8,10H,1-2H3,(H,19,20);3-9,18H,10H2,1-2H3,(H,19,20);4-10H,1-3H3,(H,18,19);3-9H,1-2H3,(H,18,19);4-8H,1-3H3,(H,18,19)
InChIKeyFWFGWGPVWQCFFF-UHFFFAOYSA-N
MW3271.73 g/mol
LogP39.18
Rot. Bonds45

About 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid

2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid (PubChem CID 158160530) has the molecular formula C168H164Br2N16O24S10 and a molecular weight of 3271.73 g/mol. Its IUPAC name is 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid
PubChem CID158160530
Molecular FormulaC168H164Br2N16O24S10
Molecular Weight3271.73 g/mol
Exact Mass3266.77
IUPAC Name2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)Nc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.CC(C)(Sc1ccncc1-c1ccc(Br)c2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Br)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(CC(N)=O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(CO)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1cccc(C#N)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccnc2ccccc12)C(=O)O.COc1ncc(-c2cnccc2SC(C)(C)C(=O)O)cn1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c2ccccc12.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C20H19NO2S.C19H16BrNO2S.C18H16N2O2S.2C17H18N2O3S.C16H14N2O2S.C16H17NO3S.C16H17NO2S.C15H14BrNO2S.C14H15N3O3S/c1-13-8-9-16(15-7-5-4-6-14(13)15)17-12-21-11-10-18(17)24-20(2,3)19(22)23;1-19(2,18(22)23)24-17-9-10-21-11-15(17)13-7-8-16(20)14-6-4-3-5-12(13)14;1-18(2,17(21)22)23-16-8-9-19-11-14(16)12-7-10-20-15-6-4-3-5-13(12)15;1-11(20)19-13-6-4-12(5-7-13)14-10-18-9-8-15(14)23-17(2,3)16(21)22;1-17(2,16(21)22)23-14-7-8-19-10-13(14)12-5-3-11(4-6-12)9-15(18)20;1-16(2,15(19)20)21-14-6-7-18-10-13(14)12-5-3-4-11(8-12)9-17;1-16(2,15(19)20)21-14-7-8-17-9-13(14)12-5-3-11(10-18)4-6-12;1-11-4-6-12(7-5-11)13-10-17-9-8-14(13)20-16(2,3)15(18)19;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10;1-14(2,12(18)19)21-11-4-5-15-8-10(11)9-6-16-13(20-3)17-7-9/h4-12H,1-3H3,(H,22,23);3-11H,1-2H3,(H,22,23);3-11H,1-2H3,(H,21,22);4-10H,1-3H3,(H,19,20)(H,21,22);3-8,10H,9H2,1-2H3,(H2,18,20)(H,21,22);3-8,10H,1-2H3,(H,19,20);3-9,18H,10H2,1-2H3,(H,19,20);4-10H,1-3H3,(H,18,19);3-9H,1-2H3,(H,18,19);4-8H,1-3H3,(H,18,19)
InChIKeyFWFGWGPVWQCFFF-UHFFFAOYSA-N
XLogP39.18
TPSA666.01 Ų
H-Bond Donors13
H-Bond Acceptors38
Rotatable Bonds45
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003271.73
LogP ≤ 539.18
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1038

Analyze 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-(4-Acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxy-3-pyridinyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid
CID 161119153
2-[[3-(4-Acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromo-3-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid
CID 158451475
2-[[3-[4-(2-Amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-cyano-3-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyanomethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-ethoxynaphthalen-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-hydroxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-naphthalen-2-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid
CID 160258323
2-[[3-(4-Acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylsulfonylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid
CID 160878929

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid (CID 158160530) is 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid is CC(=O)Nc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.CC(C)(Sc1ccncc1-c1ccc(Br)c2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Br)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(CC(N)=O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(CO)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1cccc(C#N)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccnc2ccccc12)C(=O)O.COc1ncc(-c2cnccc2SC(C)(C)C(=O)O)cn1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c2ccccc12.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is FWFGWGPVWQCFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S.C19H16BrNO2S.C18H16N2O2S.2C17H18N2O3S.C16H14N2O2S.C16H17NO3S.C16H17NO2S.C15H14BrNO2S.C14H15N3O3S/c1-13-8-9-16(15-7-5-4-6-14(13)15)17-12-21-11-10-18(17)24-20(2,3)19(22)23;1-19(2,18(22)23)24-17-9-10-21-11-15(17)13-7-8-16(20)14-6-4-3-5-12(13)14;1-18(2,17(21)22)23-16-8-9-19-11-14(16)12-7-10-20-15-6-4-3-5-13(12)15;1-11(20)19-13-6-4-12(5-7-13)14-10-18-9-8-15(14)23-17(2,3)16(21)22;1-17(2,16(21)22)23-14-7-8-19-10-13(14)12-5-3-11(4-6-12)9-15(18)20;1-16(2,15(19)20)21-14-6-7-18-10-13(14)12-5-3-4-11(8-12)9-17;1-16(2,15(19)20)21-14-7-8-17-9-13(14)12-5-3-11(10-18)4-6-12;1-11-4-6-12(7-5-11)13-10-17-9-8-14(13)20-16(2,3)15(18)19;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10;1-14(2,12(18)19)21-11-4-5-15-8-10(11)9-6-16-13(20-3)17-7-9/h4-12H,1-3H3,(H,22,23);3-11H,1-2H3,(H,22,23);3-11H,1-2H3,(H,21,22);4-10H,1-3H3,(H,19,20)(H,21,22);3-8,10H,9H2,1-2H3,(H2,18,20)(H,21,22);3-8,10H,1-2H3,(H,19,20);3-9,18H,10H2,1-2H3,(H,19,20);4-10H,1-3H3,(H,18,19);3-9H,1-2H3,(H,18,19);4-8H,1-3H3,(H,18,19).
What are the key properties of 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid?
2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 3271.73 g/mol, XLogP of 39.18, 45 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-acetamidophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(2-amino-2-oxoethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3-cyanophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(hydroxymethyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(2-methoxypyrimidin-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(4-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 158160530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).