dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate

C41H51BrK2O19S2 — CID 159030644

IUPACdipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate
SMILESCCOC(=O)C(C(=O)c1cc2cc(OC)c(OC)cc2s1)C(COC)C(=O)OC.CCOC(=O)CC(=O)c1cc2cc(OC)c(OC)cc2s1.COCC(Br)C(=O)OC.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C20H24O8S.C15H16O5S.C5H9BrO3.CH2O3.2K.H/c1-6-28-20(23)17(12(10-24-2)19(22)27-5)18(21)16-8-11-7-13(25-3)14(26-4)9-15(11)29-16;1-4-20-15(17)7-10(16)14-6-9-5-11(18-2)12(19-3)8-13(9)21-14;1-8-3-4(6)5(7)9-2;2-1-4-3;;;/h7-9,12,17H,6,10H2,1-5H3;5-6,8H,4,7H2,1-3H3;4H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyMVISLGWQHCLQGY-UHFFFAOYSA-M
MW1070.07 g/mol
LogP-1.11
Rot. Bonds20

About dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate

dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate (PubChem CID 159030644) has the molecular formula C41H51BrK2O19S2 and a molecular weight of 1070.07 g/mol. Its IUPAC name is dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate.

Molecular Properties

Compound Namedipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate
PubChem CID159030644
Molecular FormulaC41H51BrK2O19S2
Molecular Weight1070.07 g/mol
Exact Mass1068.09
IUPAC Namedipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate
SMILESCCOC(=O)C(C(=O)c1cc2cc(OC)c(OC)cc2s1)C(COC)C(=O)OC.CCOC(=O)CC(=O)c1cc2cc(OC)c(OC)cc2s1.COCC(Br)C(=O)OC.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C20H24O8S.C15H16O5S.C5H9BrO3.CH2O3.2K.H/c1-6-28-20(23)17(12(10-24-2)19(22)27-5)18(21)16-8-11-7-13(25-3)14(26-4)9-15(11)29-16;1-4-20-15(17)7-10(16)14-6-9-5-11(18-2)12(19-3)8-13(9)21-14;1-8-3-4(6)5(7)9-2;2-1-4-3;;;/h7-9,12,17H,6,10H2,1-5H3;5-6,8H,4,7H2,1-3H3;4H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyMVISLGWQHCLQGY-UHFFFAOYSA-M
XLogP-1.11
TPSA244.08 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.07
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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'}

Analyze dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate?
The IUPAC name of dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate (CID 159030644) is dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate.
What is the SMILES notation for dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate?
The canonical SMILES for dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate is CCOC(=O)C(C(=O)c1cc2cc(OC)c(OC)cc2s1)C(COC)C(=O)OC.CCOC(=O)CC(=O)c1cc2cc(OC)c(OC)cc2s1.COCC(Br)C(=O)OC.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate?
The InChIKey is MVISLGWQHCLQGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24O8S.C15H16O5S.C5H9BrO3.CH2O3.2K.H/c1-6-28-20(23)17(12(10-24-2)19(22)27-5)18(21)16-8-11-7-13(25-3)14(26-4)9-15(11)29-16;1-4-20-15(17)7-10(16)14-6-9-5-11(18-2)12(19-3)8-13(9)21-14;1-8-3-4(6)5(7)9-2;2-1-4-3;;;/h7-9,12,17H,6,10H2,1-5H3;5-6,8H,4,7H2,1-3H3;4H,3H2,1-2H3;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate?
dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate has a molecular weight of 1070.07 g/mol, XLogP of -1.11, 20 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;ethyl 3-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-oxopropanoate;1-O-ethyl 4-O-methyl 2-(5,6-dimethoxy-1-benzothiophene-2-carbonyl)-3-(methoxymethyl)butanedioate;hydride;methyl 2-bromo-3-methoxypropanoate;oxido formate is sourced from PubChem (CID 159030644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).