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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid

C176H172BrF3N18O29S11 — CID 160507102

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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(=O)Nc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.CC(C)(Sc1ccncc1-c1ccc(Br)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C#N)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(=O)O)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1F)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.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cn1
InChIInChI=1S/2C17H18N2O3S.C16H15FN2O3S.C16H13FN2O2S.C16H14FNO4S.C16H16N2O3S.C16H14N2O2S.C16H17NO3S.C16H17NO2S.C15H14BrNO2S.C15H16N2O2S/c1-11(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(21)22)23-13-5-6-19-8-11(13)10-4-3-9(14(18)20)7-12(10)17;1-16(2,15(20)21)22-14-5-6-19-9-12(14)10-3-4-11(8-18)13(17)7-10;1-16(2,15(21)22)23-13-5-6-18-8-11(13)9-3-4-10(14(19)20)12(17)7-9;1-16(2,15(20)21)22-13-7-8-18-9-12(13)10-3-5-11(6-4-10)14(17)19;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;1-10-4-5-11(8-17-10)12-9-16-7-6-13(12)20-15(2,3)14(18)19/h4-10H,1-3H3,(H,19,20)(H,21,22);3-8,10H,9H2,1-2H3,(H2,18,20)(H,21,22);3-8H,1-2H3,(H2,18,20)(H,21,22);3-7,9H,1-2H3,(H,20,21);3-8H,1-2H3,(H,19,20)(H,21,22);3-9H,1-2H3,(H2,17,19)(H,20,21);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);4-9H,1-3H3,(H,18,19)
InChIKeyQSOCEQXIDKRVKP-UHFFFAOYSA-N
MW3493.04 g/mol
LogP38.05
Rot. Bonds51

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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 160507102) has the molecular formula C176H172BrF3N18O29S11 and a molecular weight of 3493.04 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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid
PubChem CID160507102
Molecular FormulaC176H172BrF3N18O29S11
Molecular Weight3493.04 g/mol
Exact Mass3488.86
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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(=O)Nc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.CC(C)(Sc1ccncc1-c1ccc(Br)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C#N)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(=O)O)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1F)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.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cn1
InChIInChI=1S/2C17H18N2O3S.C16H15FN2O3S.C16H13FN2O2S.C16H14FNO4S.C16H16N2O3S.C16H14N2O2S.C16H17NO3S.C16H17NO2S.C15H14BrNO2S.C15H16N2O2S/c1-11(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(21)22)23-13-5-6-19-8-11(13)10-4-3-9(14(18)20)7-12(10)17;1-16(2,15(20)21)22-14-5-6-19-9-12(14)10-3-4-11(8-18)13(17)7-10;1-16(2,15(21)22)23-13-5-6-18-8-11(13)9-3-4-10(14(19)20)12(17)7-9;1-16(2,15(20)21)22-13-7-8-18-9-12(13)10-3-5-11(6-4-10)14(17)19;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;1-10-4-5-11(8-17-10)12-9-16-7-6-13(12)20-15(2,3)14(18)19/h4-10H,1-3H3,(H,19,20)(H,21,22);3-8,10H,9H2,1-2H3,(H2,18,20)(H,21,22);3-8H,1-2H3,(H2,18,20)(H,21,22);3-7,9H,1-2H3,(H,20,21);3-8H,1-2H3,(H,19,20)(H,21,22);3-9H,1-2H3,(H2,17,19)(H,20,21);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);4-9H,1-3H3,(H,18,19)
InChIKeyQSOCEQXIDKRVKP-UHFFFAOYSA-N
XLogP38.05
TPSA828.46 Ų
H-Bond Donors17
H-Bond Acceptors42
Rotatable Bonds51
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003493.04
LogP ≤ 538.05
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1042

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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid with MolForge

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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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid (CID 160507102) 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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid is CC(=O)Nc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.CC(C)(Sc1ccncc1-c1ccc(Br)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C#N)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(=O)O)c(F)c1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1F)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.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cc1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cn1.
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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is QSOCEQXIDKRVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N2O3S.C16H15FN2O3S.C16H13FN2O2S.C16H14FNO4S.C16H16N2O3S.C16H14N2O2S.C16H17NO3S.C16H17NO2S.C15H14BrNO2S.C15H16N2O2S/c1-11(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(21)22)23-13-5-6-19-8-11(13)10-4-3-9(14(18)20)7-12(10)17;1-16(2,15(20)21)22-14-5-6-19-9-12(14)10-3-4-11(8-18)13(17)7-10;1-16(2,15(21)22)23-13-5-6-18-8-11(13)9-3-4-10(14(19)20)12(17)7-9;1-16(2,15(20)21)22-13-7-8-18-9-12(13)10-3-5-11(6-4-10)14(17)19;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;1-10-4-5-11(8-17-10)12-9-16-7-6-13(12)20-15(2,3)14(18)19/h4-10H,1-3H3,(H,19,20)(H,21,22);3-8,10H,9H2,1-2H3,(H2,18,20)(H,21,22);3-8H,1-2H3,(H2,18,20)(H,21,22);3-7,9H,1-2H3,(H,20,21);3-8H,1-2H3,(H,19,20)(H,21,22);3-9H,1-2H3,(H2,17,19)(H,20,21);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);4-9H,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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 3493.04 g/mol, XLogP of 38.05, 51 rotatable bonds, 17 hydrogen bond donors, and 42 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-bromophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(4-carbamoylphenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;4-[4-(2-carboxypropan-2-ylsulfanyl)-3-pyridinyl]-2-fluorobenzoic acid;2-[[3-(4-cyano-3-fluorophenyl)-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-methylphenyl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[[3-(6-methyl-3-pyridinyl)-4-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 160507102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).