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

C33H39NaO9S4 — CID 159264757

IUPACsodium;(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
SMILESC=Cc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC.C=Cc1cc2cc(C(=O)C[C@H](C)C(=O)OC)sc2cc1OC.S.S.[Na+].[OH-]
InChIInChI=1S/C17H18O4S.C16H16O4S.Na.H2O.2H2S/c1-5-11-7-12-8-16(22-15(12)9-14(11)20-3)13(18)6-10(2)17(19)21-4;1-4-10-6-11-7-15(12(17)5-9(2)16(18)19)21-14(11)8-13(10)20-3;;;;/h5,7-10H,1,6H2,2-4H3;4,6-9H,1,5H2,2-3H3,(H,18,19);;3*1H2/q;;+1;;;/p-1/t10-;9-;;;;/m00..../s1
InChIKeyKWYPKOJKBDKECZ-IMJDBWFMSA-M
MW730.92 g/mol
LogP4.83
Rot. Bonds12

About 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

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 (PubChem CID 159264757) has the molecular formula C33H39NaO9S4 and a molecular weight of 730.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;(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
PubChem CID159264757
Molecular FormulaC33H39NaO9S4
Molecular Weight730.92 g/mol
Exact Mass730.14
IUPAC Namesodium;(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
SMILESC=Cc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC.C=Cc1cc2cc(C(=O)C[C@H](C)C(=O)OC)sc2cc1OC.S.S.[Na+].[OH-]
InChIInChI=1S/C17H18O4S.C16H16O4S.Na.H2O.2H2S/c1-5-11-7-12-8-16(22-15(12)9-14(11)20-3)13(18)6-10(2)17(19)21-4;1-4-10-6-11-7-15(12(17)5-9(2)16(18)19)21-14(11)8-13(10)20-3;;;;/h5,7-10H,1,6H2,2-4H3;4,6-9H,1,5H2,2-3H3,(H,18,19);;3*1H2/q;;+1;;;/p-1/t10-;9-;;;;/m00..../s1
InChIKeyKWYPKOJKBDKECZ-IMJDBWFMSA-M
XLogP4.83
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.92
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC.C=Cc1cc2cc(C(=O)C[C@H](C)C(=O)OC)sc2cc1OC.S.S.[Na+].[OH-].
What is the InChIKey of 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?
The InChIKey is KWYPKOJKBDKECZ-IMJDBWFMSA-M. The full InChI is InChI=1S/C17H18O4S.C16H16O4S.Na.H2O.2H2S/c1-5-11-7-12-8-16(22-15(12)9-14(11)20-3)13(18)6-10(2)17(19)21-4;1-4-10-6-11-7-15(12(17)5-9(2)16(18)19)21-14(11)8-13(10)20-3;;;;/h5,7-10H,1,6H2,2-4H3;4,6-9H,1,5H2,2-3H3,(H,18,19);;3*1H2/q;;+1;;;/p-1/t10-;9-;;;;/m00..../s1.
What are the key properties of 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?
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 has a molecular weight of 730.92 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159264757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).