dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate

C45H61BrCs2N2O17S2 — CID 161413984

About dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate

dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate (PubChem CID 161413984) has the molecular formula C45H61BrCs2N2O17S2 and a molecular weight of 1311.83 g/mol. Its IUPAC name is dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate.

Molecular Properties

• Compound Name: dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate
• PubChem CID: 161413984
• Molecular Formula: C45H61BrCs2N2O17S2
• Molecular Weight: 1311.83 g/mol
• Exact Mass: 1310.07
• IUPAC Name: dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate
• SMILES: CCCC(Br)C(=O)OC.CCCC(C(=O)OC)C(C(=O)OC(C)(C)C)C(=O)c1cc2nc(OC)c(OC)cc2s1.COc1cc2sc(C(=O)CC(=O)OC(C)(C)C)cc2nc1OC.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C22H29NO7S.C16H19NO5S.C6H11BrO2.CH2O3.2Cs.H/c1-8-9-12(20(25)29-7)17(21(26)30-22(2,3)4)18(24)16-10-13-15(31-16)11-14(27-5)19(23-13)28-6;1-16(2,3)22-14(19)7-10(18)13-6-9-12(23-13)8-11(20-4)15(17-9)21-5;1-3-4-5(7)6(8)9-2;2-1-4-3;;;/h10-12,17H,8-9H2,1-7H3;6,8H,7H2,1-5H3;5H,3-4H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1
• InChIKey: NPHAYIDLNSYBMG-UHFFFAOYSA-M
• XLogP: 1.55
• TPSA: 251.40 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1311.83
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate?

The IUPAC name of dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate (CID 161413984) is dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate.

What is the SMILES notation for dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate?

The canonical SMILES for dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate is CCCC(Br)C(=O)OC.CCCC(C(=O)OC)C(C(=O)OC(C)(C)C)C(=O)c1cc2nc(OC)c(OC)cc2s1.COc1cc2sc(C(=O)CC(=O)OC(C)(C)C)cc2nc1OC.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate?

The InChIKey is NPHAYIDLNSYBMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29NO7S.C16H19NO5S.C6H11BrO2.CH2O3.2Cs.H/c1-8-9-12(20(25)29-7)17(21(26)30-22(2,3)4)18(24)16-10-13-15(31-16)11-14(27-5)19(23-13)28-6;1-16(2,3)22-14(19)7-10(18)13-6-9-12(23-13)8-11(20-4)15(17-9)21-5;1-3-4-5(7)6(8)9-2;2-1-4-3;;;/h10-12,17H,8-9H2,1-7H3;6,8H,7H2,1-5H3;5H,3-4H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1.

What are the key properties of dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate?

dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate has a molecular weight of 1311.83 g/mol, XLogP of 1.55, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;tert-butyl 3-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-oxopropanoate;4-O-tert-butyl 1-O-methyl 3-(5,6-dimethoxythieno[3,2-b]pyridine-2-carbonyl)-2-propylbutanedioate;hydride;methyl 2-bromopentanoate;oxido formate is sourced from PubChem (CID 161413984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).