(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid

C15H16O4S2 — CID 134391994

IUPAC(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1SC
InChIInChI=1S/C15H16O4S2/c1-8(15(17)18)4-10(16)13-6-9-5-11(19-2)14(20-3)7-12(9)21-13/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeyXPMKJPZVELDABZ-QMMMGPOBSA-N
MW324.42 g/mol
LogP3.93
Rot. Bonds6

About (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid

(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 134391994) has the molecular formula C15H16O4S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
PubChem CID134391994
Molecular FormulaC15H16O4S2
Molecular Weight324.42 g/mol
Exact Mass324.05
IUPAC Name(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1SC
InChIInChI=1S/C15H16O4S2/c1-8(15(17)18)4-10(16)13-6-9-5-11(19-2)14(20-3)7-12(9)21-13/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1
InChIKeyXPMKJPZVELDABZ-QMMMGPOBSA-N
XLogP3.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158569982
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
(2S)-4-[5-[4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]butyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 161361213
(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-[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
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
(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-(6-bromohexoxy)-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531487
(2S)-4-[5-methoxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 175370612

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid (CID 134391994) is (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid is COc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1SC.
What is the InChIKey of (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is XPMKJPZVELDABZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H16O4S2/c1-8(15(17)18)4-10(16)13-6-9-5-11(19-2)14(20-3)7-12(9)21-13/h5-8H,4H2,1-3H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 324.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 134391994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).