(1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane

C113H131Cl4N11O9S6 — CID 158216528

About (1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane

(1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane (PubChem CID 158216528) has the molecular formula C113H131Cl4N11O9S6 and a molecular weight of 2121.57 g/mol. Its IUPAC name is (1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane.

Molecular Properties

• Compound Name: (1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane
• PubChem CID: 158216528
• Molecular Formula: C113H131Cl4N11O9S6
• Molecular Weight: 2121.57 g/mol
• Exact Mass: 2117.72
• IUPAC Name: (1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccoc2)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cncs2)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2nccs2)c1-c1ccc(Cl)cc1.S.S.S.S.[C-]#[N+]c1cccc(Cn2c(C)c(C)c3c(-c4ccc(Cl)cc4)c([C@H](OC(C)(C)C)C(C)=O)c(C)nc32)c1
• InChI: InChI=1S/C31H32ClN3O2.C28H31ClN2O3.2C27H30ClN3O2S.4H2S/c1-18-20(3)35(17-22-10-9-11-25(16-22)33-8)30-26(18)28(23-12-14-24(32)15-13-23)27(19(2)34-30)29(21(4)36)37-31(5,6)7;1-16-18(3)31(14-20-12-13-33-15-20)27-23(16)25(21-8-10-22(29)11-9-21)24(17(2)30-27)26(19(4)32)34-28(5,6)7;1-15-17(3)31(13-21-12-29-14-34-21)26-22(15)24(19-8-10-20(28)11-9-19)23(16(2)30-26)25(18(4)32)33-27(5,6)7;1-15-17(3)31(14-21-29-12-13-34-21)26-22(15)24(19-8-10-20(28)11-9-19)23(16(2)30-26)25(18(4)32)33-27(5,6)7;;;;/h9-16,29H,17H2,1-7H3;8-13,15,26H,14H2,1-7H3;8-12,14,25H,13H2,1-7H3;8-13,25H,14H2,1-7H3;4*1H2/t29-;26-;2*25-;;;;/m1111..../s1
• InChIKey: GCSKAPQPHKTFAG-VPHPOFSFSA-N
• XLogP: 30.61
• TPSA: 219.76 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.57
LogP ≤ 5	30.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane?

The IUPAC name of (1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane (CID 158216528) is (1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane.

What is the SMILES notation for (1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane?

The canonical SMILES for (1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane is CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2ccoc2)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2cncs2)c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(c(C)c(C)n2Cc2nccs2)c1-c1ccc(Cl)cc1.S.S.S.S.[C-]#[N+]c1cccc(Cn2c(C)c(C)c3c(-c4ccc(Cl)cc4)c([C@H](OC(C)(C)C)C(C)=O)c(C)nc32)c1.

What is the InChIKey of (1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane?

The InChIKey is GCSKAPQPHKTFAG-VPHPOFSFSA-N. The full InChI is InChI=1S/C31H32ClN3O2.C28H31ClN2O3.2C27H30ClN3O2S.4H2S/c1-18-20(3)35(17-22-10-9-11-25(16-22)33-8)30-26(18)28(23-12-14-24(32)15-13-23)27(19(2)34-30)29(21(4)36)37-31(5,6)7;1-16-18(3)31(14-20-12-13-33-15-20)27-23(16)25(21-8-10-22(29)11-9-21)24(17(2)30-27)26(19(4)32)34-28(5,6)7;1-15-17(3)31(13-21-12-29-14-34-21)26-22(15)24(19-8-10-20(28)11-9-19)23(16(2)30-26)25(18(4)32)33-27(5,6)7;1-15-17(3)31(14-21-29-12-13-34-21)26-22(15)24(19-8-10-20(28)11-9-19)23(16(2)30-26)25(18(4)32)33-27(5,6)7;;;;/h9-16,29H,17H2,1-7H3;8-13,15,26H,14H2,1-7H3;8-12,14,25H,13H2,1-7H3;8-13,25H,14H2,1-7H3;4*1H2/t29-;26-;2*25-;;;;/m1111..../s1.

What are the key properties of (1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane?

(1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane has a molecular weight of 2121.57 g/mol, XLogP of 30.61, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[4-(4-chlorophenyl)-1-(furan-3-ylmethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-1-[(3-isocyanophenyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-2-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1,3-thiazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;sulfane is sourced from PubChem (CID 158216528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).