2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid

C159H148BrClF2N10O21S10 — CID 158822095

IUPAC2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(Br)c2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Cl)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(F)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc2c(c1)OCO2)C(=O)O.CCc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.COc1ccc2cc(-c3cnccc3SC(C)(C)C(=O)O)ccc2c1.CSc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c2ccccc12.N#Cc1ccc(-c2cnccc2SC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C21H16N2O2S.C20H19NO3S.C20H19NO2S.C19H16BrNO2S.C17H19NO2S.C16H15NO4S.C16H17NO2S2.C15H14ClNO2S.C15H13F2NO2S/c22-12-14-6-7-17(16-5-2-1-4-15(14)16)18-13-23-11-8-19(18)26-21(20(24)25)9-3-10-21;1-20(2,19(22)23)25-18-8-9-21-12-17(18)15-5-4-14-11-16(24-3)7-6-13(14)10-15;1-13-8-9-16(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;1-4-12-5-7-13(8-6-12)14-11-18-10-9-15(14)21-17(2,3)16(19)20;1-16(2,15(18)19)22-14-5-6-17-8-11(14)10-3-4-12-13(7-10)21-9-20-12;1-16(2,15(18)19)21-14-8-9-17-10-13(14)11-4-6-12(20-3)7-5-11;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10;1-15(2,14(19)20)21-13-5-6-18-8-10(13)9-3-4-11(16)12(17)7-9/h1-2,4-8,11,13H,3,9-10H2,(H,24,25);4-12H,1-3H3,(H,22,23);4-12H,1-3H3,(H,22,23);3-11H,1-2H3,(H,22,23);5-11H,4H2,1-3H3,(H,19,20);3-8H,9H2,1-2H3,(H,18,19);4-10H,1-3H3,(H,18,19);3-9H,1-2H3,(H,18,19);3-8H,1-2H3,(H,19,20)
InChIKeyIVZQRICYYJYMRM-UHFFFAOYSA-N
MW3009.00 g/mol
LogP40.99
Rot. Bonds39

About 2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid

2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 158822095) has the molecular formula C159H148BrClF2N10O21S10 and a molecular weight of 3009.00 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
PubChem CID158822095
Molecular FormulaC159H148BrClF2N10O21S10
Molecular Weight3009.00 g/mol
Exact Mass3004.69
IUPAC Name2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(Br)c2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Cl)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(F)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc2c(c1)OCO2)C(=O)O.CCc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.COc1ccc2cc(-c3cnccc3SC(C)(C)C(=O)O)ccc2c1.CSc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c2ccccc12.N#Cc1ccc(-c2cnccc2SC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C21H16N2O2S.C20H19NO3S.C20H19NO2S.C19H16BrNO2S.C17H19NO2S.C16H15NO4S.C16H17NO2S2.C15H14ClNO2S.C15H13F2NO2S/c22-12-14-6-7-17(16-5-2-1-4-15(14)16)18-13-23-11-8-19(18)26-21(20(24)25)9-3-10-21;1-20(2,19(22)23)25-18-8-9-21-12-17(18)15-5-4-14-11-16(24-3)7-6-13(14)10-15;1-13-8-9-16(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;1-4-12-5-7-13(8-6-12)14-11-18-10-9-15(14)21-17(2,3)16(19)20;1-16(2,15(18)19)22-14-5-6-17-8-11(14)10-3-4-12-13(7-10)21-9-20-12;1-16(2,15(18)19)21-14-8-9-17-10-13(14)11-4-6-12(20-3)7-5-11;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10;1-15(2,14(19)20)21-13-5-6-18-8-10(13)9-3-4-11(16)12(17)7-9/h1-2,4-8,11,13H,3,9-10H2,(H,24,25);4-12H,1-3H3,(H,22,23);4-12H,1-3H3,(H,22,23);3-11H,1-2H3,(H,22,23);5-11H,4H2,1-3H3,(H,19,20);3-8H,9H2,1-2H3,(H,18,19);4-10H,1-3H3,(H,18,19);3-9H,1-2H3,(H,18,19);3-8H,1-2H3,(H,19,20)
InChIKeyIVZQRICYYJYMRM-UHFFFAOYSA-N
XLogP40.99
TPSA503.19 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds39
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003009.00
LogP ≤ 540.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Analyze 2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-(4-Chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluoronaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid
CID 159711482
2-[[3-(1,3-Benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2,2-difluoroacetic acid;2-[[3-[4-(cyclopropylsulfamoyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3,4-dichlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-ethoxynaphthalen-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[(3-naphthalen-2-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-phenyl-4-pyridinyl)sulfanyl]propanoic acid
CID 161355377
2-[[3-(1,3-Benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-[4-(cyclopropylsulfamoyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3,4-dichlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(4-methoxyphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[[3-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-naphthalen-2-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-phenyl-4-pyridinyl)sulfanyl]propanoic acid
CID 158776597
2-[[3-(1,3-Benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-[4-(cyclopropylsulfamoyl)phenyl]-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(3,4-dichlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-methyl-2-[(3-naphthalen-2-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-phenyl-4-pyridinyl)sulfanyl]propanoic acid
CID 160938335

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid (CID 158822095) is 2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid is CC(C)(Sc1ccncc1-c1ccc(Br)c2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Cl)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(F)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc2c(c1)OCO2)C(=O)O.CCc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.COc1ccc2cc(-c3cnccc3SC(C)(C)C(=O)O)ccc2c1.CSc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c2ccccc12.N#Cc1ccc(-c2cnccc2SC2(C(=O)O)CCC2)c2ccccc12.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is IVZQRICYYJYMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S.C20H19NO3S.C20H19NO2S.C19H16BrNO2S.C17H19NO2S.C16H15NO4S.C16H17NO2S2.C15H14ClNO2S.C15H13F2NO2S/c22-12-14-6-7-17(16-5-2-1-4-15(14)16)18-13-23-11-8-19(18)26-21(20(24)25)9-3-10-21;1-20(2,19(22)23)25-18-8-9-21-12-17(18)15-5-4-14-11-16(24-3)7-6-13(14)10-15;1-13-8-9-16(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;1-4-12-5-7-13(8-6-12)14-11-18-10-9-15(14)21-17(2,3)16(19)20;1-16(2,15(18)19)22-14-5-6-17-8-11(14)10-3-4-12-13(7-10)21-9-20-12;1-16(2,15(18)19)21-14-8-9-17-10-13(14)11-4-6-12(20-3)7-5-11;1-15(2,14(18)19)20-13-7-8-17-9-12(13)10-3-5-11(16)6-4-10;1-15(2,14(19)20)21-13-5-6-18-8-10(13)9-3-4-11(16)12(17)7-9/h1-2,4-8,11,13H,3,9-10H2,(H,24,25);4-12H,1-3H3,(H,22,23);4-12H,1-3H3,(H,22,23);3-11H,1-2H3,(H,22,23);5-11H,4H2,1-3H3,(H,19,20);3-8H,9H2,1-2H3,(H,18,19);4-10H,1-3H3,(H,18,19);3-9H,1-2H3,(H,18,19);3-8H,1-2H3,(H,19,20).
What are the key properties of 2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid?
2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 3009.00 g/mol, XLogP of 40.99, 39 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-chlorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;1-[[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]cyclobutane-1-carboxylic acid;2-[[3-(3,4-difluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-ethylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-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-methylsulfanylphenyl)-4-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 158822095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).