2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid

C207H193BrF3N21O27S12 — CID 158551445

IUPAC2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1ccncc1-c1cc2ccccc2[nH]1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Br)c2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(F)(F)F)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1cccc2cnccc12)C(=O)O.CC(C)(Sc1ccncc1-c1cccnc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccnc2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1cnc2ccccc2c1)C(=O)O.CC(C)(Sc1ccncc1-c1cncc2ccccc12)C(=O)O.COc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cn1.COc1ccc2cc(-c3cnccc3SC(C)(C)C(=O)O)ccc2c1.COc1ncc(-c2cnccc2SC(C)(C)C(=O)O)cn1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c2ccccc12
InChIInChI=1S/C20H19NO3S.C20H19NO2S.C19H16BrNO2S.4C18H16N2O2S.C17H16N2O2S.C16H14F3NO2S.C15H16N2O3S.C14H15N3O3S.C14H14N2O2S/c1-20(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;1-18(2,17(21)22)23-16-7-9-20-11-15(16)14-5-3-4-12-10-19-8-6-13(12)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;1-18(2,17(21)22)23-16-7-8-19-11-14(16)13-9-12-5-3-4-6-15(12)20-10-13;1-18(2,17(21)22)23-16-7-8-19-11-15(16)14-10-20-9-12-5-3-4-6-13(12)14;1-17(2,16(20)21)22-15-7-8-18-10-12(15)14-9-11-5-3-4-6-13(11)19-14;1-15(2,14(21)22)23-13-7-8-20-9-12(13)10-3-5-11(6-4-10)16(17,18)19;1-15(2,14(18)19)21-12-6-7-16-9-11(12)10-4-5-13(20-3)17-8-10;1-14(2,12(18)19)21-11-4-5-15-8-10(11)9-6-16-13(20-3)17-7-9;1-14(2,13(17)18)19-12-5-7-16-9-11(12)10-4-3-6-15-8-10/h4-12H,1-3H3,(H,22,23);4-12H,1-3H3,(H,22,23);3-11H,1-2H3,(H,22,23);4*3-11H,1-2H3,(H,21,22);3-10,19H,1-2H3,(H,20,21);3-9H,1-2H3,(H,21,22);4-9H,1-3H3,(H,18,19);4-8H,1-3H3,(H,18,19);3-9H,1-2H3,(H,17,18)
InChIKeyHPTSUJHPNNWLHE-UHFFFAOYSA-N
MW3928.64 g/mol
LogP50.28
Rot. Bonds51

About 2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid

2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid (PubChem CID 158551445) has the molecular formula C207H193BrF3N21O27S12 and a molecular weight of 3928.64 g/mol. Its IUPAC name is 2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid
PubChem CID158551445
Molecular FormulaC207H193BrF3N21O27S12
Molecular Weight3928.64 g/mol
Exact Mass3924.02
IUPAC Name2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1ccncc1-c1cc2ccccc2[nH]1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Br)c2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(F)(F)F)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1cccc2cnccc12)C(=O)O.CC(C)(Sc1ccncc1-c1cccnc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccnc2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1cnc2ccccc2c1)C(=O)O.CC(C)(Sc1ccncc1-c1cncc2ccccc12)C(=O)O.COc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cn1.COc1ccc2cc(-c3cnccc3SC(C)(C)C(=O)O)ccc2c1.COc1ncc(-c2cnccc2SC(C)(C)C(=O)O)cn1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c2ccccc12
InChIInChI=1S/C20H19NO3S.C20H19NO2S.C19H16BrNO2S.4C18H16N2O2S.C17H16N2O2S.C16H14F3NO2S.C15H16N2O3S.C14H15N3O3S.C14H14N2O2S/c1-20(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;1-18(2,17(21)22)23-16-7-9-20-11-15(16)14-5-3-4-12-10-19-8-6-13(12)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;1-18(2,17(21)22)23-16-7-8-19-11-14(16)13-9-12-5-3-4-6-15(12)20-10-13;1-18(2,17(21)22)23-16-7-8-19-11-15(16)14-10-20-9-12-5-3-4-6-13(12)14;1-17(2,16(20)21)22-15-7-8-18-10-12(15)14-9-11-5-3-4-6-13(11)19-14;1-15(2,14(21)22)23-13-7-8-20-9-12(13)10-3-5-11(6-4-10)16(17,18)19;1-15(2,14(18)19)21-12-6-7-16-9-11(12)10-4-5-13(20-3)17-8-10;1-14(2,12(18)19)21-11-4-5-15-8-10(11)9-6-16-13(20-3)17-7-9;1-14(2,13(17)18)19-12-5-7-16-9-11(12)10-4-3-6-15-8-10/h4-12H,1-3H3,(H,22,23);4-12H,1-3H3,(H,22,23);3-11H,1-2H3,(H,22,23);4*3-11H,1-2H3,(H,21,22);3-10,19H,1-2H3,(H,20,21);3-9H,1-2H3,(H,21,22);4-9H,1-3H3,(H,18,19);4-8H,1-3H3,(H,18,19);3-9H,1-2H3,(H,17,18)
InChIKeyHPTSUJHPNNWLHE-UHFFFAOYSA-N
XLogP50.28
TPSA748.88 Ų
H-Bond Donors13
H-Bond Acceptors47
Rotatable Bonds51
Heavy Atoms271
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003928.64
LogP ≤ 550.28
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1047

Analyze 2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid (CID 158551445) is 2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid is CC(C)(Sc1ccncc1-c1cc2ccccc2[nH]1)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(Br)c2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1ccc(C(F)(F)F)cc1)C(=O)O.CC(C)(Sc1ccncc1-c1cccc2cnccc12)C(=O)O.CC(C)(Sc1ccncc1-c1cccnc1)C(=O)O.CC(C)(Sc1ccncc1-c1ccnc2ccccc12)C(=O)O.CC(C)(Sc1ccncc1-c1cnc2ccccc2c1)C(=O)O.CC(C)(Sc1ccncc1-c1cncc2ccccc12)C(=O)O.COc1ccc(-c2cnccc2SC(C)(C)C(=O)O)cn1.COc1ccc2cc(-c3cnccc3SC(C)(C)C(=O)O)ccc2c1.COc1ncc(-c2cnccc2SC(C)(C)C(=O)O)cn1.Cc1ccc(-c2cnccc2SC(C)(C)C(=O)O)c2ccccc12.
What is the InChIKey of 2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is HPTSUJHPNNWLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S.C20H19NO2S.C19H16BrNO2S.4C18H16N2O2S.C17H16N2O2S.C16H14F3NO2S.C15H16N2O3S.C14H15N3O3S.C14H14N2O2S/c1-20(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;1-18(2,17(21)22)23-16-7-9-20-11-15(16)14-5-3-4-12-10-19-8-6-13(12)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;1-18(2,17(21)22)23-16-7-8-19-11-14(16)13-9-12-5-3-4-6-15(12)20-10-13;1-18(2,17(21)22)23-16-7-8-19-11-15(16)14-10-20-9-12-5-3-4-6-13(12)14;1-17(2,16(20)21)22-15-7-8-18-10-12(15)14-9-11-5-3-4-6-13(11)19-14;1-15(2,14(21)22)23-13-7-8-20-9-12(13)10-3-5-11(6-4-10)16(17,18)19;1-15(2,14(18)19)21-12-6-7-16-9-11(12)10-4-5-13(20-3)17-8-10;1-14(2,12(18)19)21-11-4-5-15-8-10(11)9-6-16-13(20-3)17-7-9;1-14(2,13(17)18)19-12-5-7-16-9-11(12)10-4-3-6-15-8-10/h4-12H,1-3H3,(H,22,23);4-12H,1-3H3,(H,22,23);3-11H,1-2H3,(H,22,23);4*3-11H,1-2H3,(H,21,22);3-10,19H,1-2H3,(H,20,21);3-9H,1-2H3,(H,21,22);4-9H,1-3H3,(H,18,19);4-8H,1-3H3,(H,18,19);3-9H,1-2H3,(H,17,18).
What are the key properties of 2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid?
2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 3928.64 g/mol, XLogP of 50.28, 51 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromonaphthalen-1-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[[3-(1H-indol-2-yl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-4-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[(3-isoquinolin-5-yl-4-pyridinyl)sulfanyl]-2-methylpropanoic acid;2-[[3-(6-methoxynaphthalen-2-yl)-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-(4-methylnaphthalen-1-yl)-4-pyridinyl]sulfanyl]propanoic acid;2-methyl-2-[(3-pyridin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-3-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[(3-quinolin-4-yl-4-pyridinyl)sulfanyl]propanoic acid;2-methyl-2-[[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 158551445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).