dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate

C115H101Br6Cs2N9O26S7 — CID 159119666

About dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate

dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate (PubChem CID 159119666) has the molecular formula C115H101Br6Cs2N9O26S7 and a molecular weight of 2994.81 g/mol. Its IUPAC name is dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate.

Molecular Properties

• Compound Name: dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate
• PubChem CID: 159119666
• Molecular Formula: C115H101Br6Cs2N9O26S7
• Molecular Weight: 2994.81 g/mol
• Exact Mass: 2986.81
• IUPAC Name: dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate
• SMILES: CC(=O)OC1(OC(C)=O)OC(=O)c2ccccc21.CC1(C)OC(=O)CC(=O)O1.CCCCOC(=O)CCc1cc2c(-c3ccc(C#N)c4ccccc34)cncc2s1.CCCCOC(=O)CCc1cc2c(Br)cncc2s1.CCOC(=O)CS.CCOC(=O)c1cc2c(Br)cncc2s1.N#Cc1ccc(-c2cncc3sc(CCC(=O)O)cc23)c2ccccc12.O=CO[O-].O=Cc1c(Br)cncc1Br.O=Cc1cc2c(Br)cncc2s1.OCc1cc2c(Br)cncc2s1.[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C25H22N2O2S.C21H14N2O2S.C14H16BrNO2S.C12H10O6.C10H8BrNO2S.C8H6BrNOS.C8H4BrNOS.C6H3Br2NO.C6H8O4.C4H8O2S.CH2O3.2Cs.H/c1-2-3-12-29-25(28)11-9-18-13-22-23(15-27-16-24(22)30-18)21-10-8-17(14-26)19-6-4-5-7-20(19)21;22-10-13-5-7-17(16-4-2-1-3-15(13)16)19-11-23-12-20-18(19)9-14(26-20)6-8-21(24)25;1-2-3-6-18-14(17)5-4-10-7-11-12(15)8-16-9-13(11)19-10;1-7(13)16-12(17-8(2)14)10-6-4-3-5-9(10)11(15)18-12;1-2-14-10(13)8-3-6-7(11)4-12-5-9(6)15-8;2*9-7-2-10-3-8-6(7)1-5(4-11)12-8;7-5-1-9-2-6(8)4(5)3-10;1-6(2)9-4(7)3-5(8)10-6;1-2-6-4(5)3-7;2-1-4-3;;;/h4-8,10,13,15-16H,2-3,9,11-12H2,1H3;1-5,7,9,11-12H,6,8H2,(H,24,25);7-9H,2-6H2,1H3;3-6H,1-2H3;3-5H,2H2,1H3;1-3,11H,4H2;1-4H;1-3H;3H2,1-2H3;7H,2-3H2,1H3;1,3H;;;/q;;;;;;;;;;;2*+1;-1/p-1
• InChIKey: SEAYFHIMAUVMER-UHFFFAOYSA-M
• XLogP: 21.02
• TPSA: 515.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 41
• Rotatable Bonds: 27
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2994.81
LogP ≤ 5	21.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate?

The IUPAC name of dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate (CID 159119666) is dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate.

What is the SMILES notation for dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate?

The canonical SMILES for dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate is CC(=O)OC1(OC(C)=O)OC(=O)c2ccccc21.CC1(C)OC(=O)CC(=O)O1.CCCCOC(=O)CCc1cc2c(-c3ccc(C#N)c4ccccc34)cncc2s1.CCCCOC(=O)CCc1cc2c(Br)cncc2s1.CCOC(=O)CS.CCOC(=O)c1cc2c(Br)cncc2s1.N#Cc1ccc(-c2cncc3sc(CCC(=O)O)cc23)c2ccccc12.O=CO[O-].O=Cc1c(Br)cncc1Br.O=Cc1cc2c(Br)cncc2s1.OCc1cc2c(Br)cncc2s1.[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate?

The InChIKey is SEAYFHIMAUVMER-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N2O2S.C21H14N2O2S.C14H16BrNO2S.C12H10O6.C10H8BrNO2S.C8H6BrNOS.C8H4BrNOS.C6H3Br2NO.C6H8O4.C4H8O2S.CH2O3.2Cs.H/c1-2-3-12-29-25(28)11-9-18-13-22-23(15-27-16-24(22)30-18)21-10-8-17(14-26)19-6-4-5-7-20(19)21;22-10-13-5-7-17(16-4-2-1-3-15(13)16)19-11-23-12-20-18(19)9-14(26-20)6-8-21(24)25;1-2-3-6-18-14(17)5-4-10-7-11-12(15)8-16-9-13(11)19-10;1-7(13)16-12(17-8(2)14)10-6-4-3-5-9(10)11(15)18-12;1-2-14-10(13)8-3-6-7(11)4-12-5-9(6)15-8;2*9-7-2-10-3-8-6(7)1-5(4-11)12-8;7-5-1-9-2-6(8)4(5)3-10;1-6(2)9-4(7)3-5(8)10-6;1-2-6-4(5)3-7;2-1-4-3;;;/h4-8,10,13,15-16H,2-3,9,11-12H2,1H3;1-5,7,9,11-12H,6,8H2,(H,24,25);7-9H,2-6H2,1H3;3-6H,1-2H3;3-5H,2H2,1H3;1-3,11H,4H2;1-4H;1-3H;3H2,1-2H3;7H,2-3H2,1H3;1,3H;;;/q;;;;;;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate?

dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate has a molecular weight of 2994.81 g/mol, XLogP of 21.02, 27 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;(1-acetyloxy-3-oxo-2-benzofuran-1-yl) acetate;4-bromothieno[2,3-c]pyridine-2-carbaldehyde;(4-bromothieno[2,3-c]pyridin-2-yl)methanol;butyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)propanoate;butyl 3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoate;3-[4-(4-cyanonaphthalen-1-yl)thieno[2,3-c]pyridin-2-yl]propanoic acid;3,5-dibromopyridine-4-carbaldehyde;2,2-dimethyl-1,3-dioxane-4,6-dione;ethyl 4-bromothieno[2,3-c]pyridine-2-carboxylate;ethyl 2-sulfanylacetate;hydride;oxido formate is sourced from PubChem (CID 159119666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).