sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide

C33H43NaO9S4 — CID 161001218

IUPACsodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
SMILESCCc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OC.CCc1cc2sc(C(=O)C[C@H](C)C(=O)OC)cc2cc1OC.S.S.[Na+].[OH-]
InChIInChI=1S/C17H20O4S.C16H18O4S.Na.H2O.2H2S/c1-5-11-8-15-12(7-14(11)20-3)9-16(22-15)13(18)6-10(2)17(19)21-4;1-4-10-7-14-11(6-13(10)20-3)8-15(21-14)12(17)5-9(2)16(18)19;;;;/h7-10H,5-6H2,1-4H3;6-9H,4-5H2,1-3H3,(H,18,19);;3*1H2/q;;+1;;;/p-1/t10-;9-;;;;/m00..../s1
InChIKeyTVXCVEYGSLJRLG-IMJDBWFMSA-M
MW734.96 g/mol
LogP4.67
Rot. Bonds12

About sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide

sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide (PubChem CID 161001218) has the molecular formula C33H43NaO9S4 and a molecular weight of 734.96 g/mol. Its IUPAC name is sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide.

Molecular Properties

Compound Namesodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
PubChem CID161001218
Molecular FormulaC33H43NaO9S4
Molecular Weight734.96 g/mol
Exact Mass734.17
IUPAC Namesodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
SMILESCCc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OC.CCc1cc2sc(C(=O)C[C@H](C)C(=O)OC)cc2cc1OC.S.S.[Na+].[OH-]
InChIInChI=1S/C17H20O4S.C16H18O4S.Na.H2O.2H2S/c1-5-11-8-15-12(7-14(11)20-3)9-16(22-15)13(18)6-10(2)17(19)21-4;1-4-10-7-14-11(6-13(10)20-3)8-15(21-14)12(17)5-9(2)16(18)19;;;;/h7-10H,5-6H2,1-4H3;6-9H,4-5H2,1-3H3,(H,18,19);;3*1H2/q;;+1;;;/p-1/t10-;9-;;;;/m00..../s1
InChIKeyTVXCVEYGSLJRLG-IMJDBWFMSA-M
XLogP4.67
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.96
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide with MolForge

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Related Compounds

sodium;(2S)-4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(5-ethenyl-6-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
CID 159264757
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane
CID 159895863
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391994
methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139531797
(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531881
methyl (2S)-4-[5-(1-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 175077126
(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531665
4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531667
(2S)-4-[6-methoxy-5-[4-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]butyl]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158886723
(2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 175370612
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide?
The IUPAC name of sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide (CID 161001218) is sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide.
What is the SMILES notation for sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide?
The canonical SMILES for sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide is CCc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OC.CCc1cc2sc(C(=O)C[C@H](C)C(=O)OC)cc2cc1OC.S.S.[Na+].[OH-].
What is the InChIKey of sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide?
The InChIKey is TVXCVEYGSLJRLG-IMJDBWFMSA-M. The full InChI is InChI=1S/C17H20O4S.C16H18O4S.Na.H2O.2H2S/c1-5-11-8-15-12(7-14(11)20-3)9-16(22-15)13(18)6-10(2)17(19)21-4;1-4-10-7-14-11(6-13(10)20-3)8-15(21-14)12(17)5-9(2)16(18)19;;;;/h7-10H,5-6H2,1-4H3;6-9H,4-5H2,1-3H3,(H,18,19);;3*1H2/q;;+1;;;/p-1/t10-;9-;;;;/m00..../s1.
What are the key properties of sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide?
sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide has a molecular weight of 734.96 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide is sourced from PubChem (CID 161001218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).