(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C110H122Cl3N11O11S3 — CID 158849784

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158849784) has the molecular formula C110H122Cl3N11O11S3 and a molecular weight of 1976.81 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 158849784
• Molecular Formula: C110H122Cl3N11O11S3
• Molecular Weight: 1976.81 g/mol
• Exact Mass: 1973.76
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(C3CCCCC3)cn4C)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(C3CCN(C5COC5)CC3)cn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3cnc4c(c3)c(C3CCN(C5COC5)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C38H43ClN4O4S.C36H39ClN4O4S.C36H40ClN3O3S/c1-7-46-37(44)33(47-38(3,4)5)31-22(2)16-30-34(32(31)24-8-10-26(39)11-9-24)48-36(41-30)25-17-28-29(19-42(6)35(28)40-18-25)23-12-14-43(15-13-23)27-20-45-21-27;1-20-14-28-32(30(22-6-8-24(37)9-7-22)29(20)31(35(42)43)45-36(2,3)4)46-34(39-28)23-15-26-27(17-40(5)33(26)38-16-23)21-10-12-41(13-11-21)25-18-44-19-25;1-7-42-35(41)31(43-36(3,4)5)29-21(2)17-28-32(30(29)23-13-15-25(37)16-14-23)44-34(39-28)24-18-26-27(22-11-9-8-10-12-22)20-40(6)33(26)38-19-24/h8-11,16-19,23,27,33H,7,12-15,20-21H2,1-6H3;6-9,14-17,21,25,31H,10-13,18-19H2,1-5H3,(H,42,43);13-20,22,31H,7-12H2,1-6H3/t33-;2*31-/m000/s1
• InChIKey: IZHLDCWSAZAIDK-KAYBZLAKSA-N
• XLogP: 26.42
• TPSA: 234.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.81
LogP ≤ 5	26.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158849784) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(C3CCCCC3)cn4C)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cnc4c(c3)c(C3CCN(C5COC5)CC3)cn4C)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3cnc4c(c3)c(C3CCN(C5COC5)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is IZHLDCWSAZAIDK-KAYBZLAKSA-N. The full InChI is InChI=1S/C38H43ClN4O4S.C36H39ClN4O4S.C36H40ClN3O3S/c1-7-46-37(44)33(47-38(3,4)5)31-22(2)16-30-34(32(31)24-8-10-26(39)11-9-24)48-36(41-30)25-17-28-29(19-42(6)35(28)40-18-25)23-12-14-43(15-13-23)27-20-45-21-27;1-20-14-28-32(30(22-6-8-24(37)9-7-22)29(20)31(35(42)43)45-36(2,3)4)46-34(39-28)23-15-26-27(17-40(5)33(26)38-16-23)21-10-12-41(13-11-21)25-18-44-19-25;1-7-42-35(41)31(43-36(3,4)5)29-21(2)17-28-32(30(29)23-13-15-25(37)16-14-23)44-34(39-28)24-18-26-27(22-11-9-8-10-12-22)20-40(6)33(26)38-19-24/h8-11,16-19,23,27,33H,7,12-15,20-21H2,1-6H3;6-9,14-17,21,25,31H,10-13,18-19H2,1-5H3,(H,42,43);13-20,22,31H,7-12H2,1-6H3/t33-;2*31-/m000/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1976.81 g/mol, XLogP of 26.42, 22 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-5-yl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158849784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).