(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane

C78H93Cl3N10O9S3 — CID 158644320

About (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane

(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane (PubChem CID 158644320) has the molecular formula C78H93Cl3N10O9S3 and a molecular weight of 1517.22 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane.

Molecular Properties

• Compound Name: (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane
• PubChem CID: 158644320
• Molecular Formula: C78H93Cl3N10O9S3
• Molecular Weight: 1517.22 g/mol
• Exact Mass: 1514.54
• IUPAC Name: (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cnccn2)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2Cc2cnccn2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.S.S.S
• InChI: InChI=1S/C28H31ClN4O3.C27H29ClN4O3.C23H27ClN2O3.3H2S/c1-16-18(3)33(15-21-14-30-12-13-31-21)26-22(16)24(19-8-10-20(29)11-9-19)23(17(2)32-26)25(27(34)35-7)36-28(4,5)6;1-15-17(3)32(14-20-13-29-11-12-30-20)25-21(15)23(18-7-9-19(28)10-8-18)22(16(2)31-25)24(26(33)34)35-27(4,5)6;1-12-13(2)25-21-17(12)19(15-8-10-16(24)11-9-15)18(14(3)26-21)20(22(27)28-7)29-23(4,5)6;;;/h8-14,25H,15H2,1-7H3;7-13,24H,14H2,1-6H3,(H,33,34);8-11,20H,1-7H3,(H,25,26);3*1H2/t25-;24-;20-;;;/m000.../s1
• InChIKey: IATUTFHSVIBNPF-UGGZZTSKSA-N
• XLogP: 18.39
• TPSA: 233.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1517.22
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane?

The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane (CID 158644320) is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane.

What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane?

The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2[nH]c(C)c(C)c2c1-c1ccc(Cl)cc1.COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cnccn2)c1-c1ccc(Cl)cc1.Cc1nc2c(c(C)c(C)n2Cc2cnccn2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.S.S.S.

What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane?

The InChIKey is IATUTFHSVIBNPF-UGGZZTSKSA-N. The full InChI is InChI=1S/C28H31ClN4O3.C27H29ClN4O3.C23H27ClN2O3.3H2S/c1-16-18(3)33(15-21-14-30-12-13-31-21)26-22(16)24(19-8-10-20(29)11-9-19)23(17(2)32-26)25(27(34)35-7)36-28(4,5)6;1-15-17(3)32(14-20-13-29-11-12-30-20)25-21(15)23(18-7-9-19(28)10-8-18)22(16(2)31-25)24(26(33)34)35-27(4,5)6;1-12-13(2)25-21-17(12)19(15-8-10-16(24)11-9-15)18(14(3)26-21)20(22(27)28-7)29-23(4,5)6;;;/h8-14,25H,15H2,1-7H3;7-13,24H,14H2,1-6H3,(H,33,34);8-11,20H,1-7H3,(H,25,26);3*1H2/t25-;24-;20-;;;/m000.../s1.

What are the key properties of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane?

(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane has a molecular weight of 1517.22 g/mol, XLogP of 18.39, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;sulfane is sourced from PubChem (CID 158644320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).