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

C15H16O4S — CID 134391966

IUPAC(2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1C
InChIInChI=1S/C15H16O4S/c1-8-5-13-10(6-12(8)19-3)7-14(20-13)11(16)4-9(2)15(17)18/h5-7,9H,4H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyHNEMYSFOIDFSQA-VIFPVBQESA-N
MW292.36 g/mol
LogP3.51
Rot. Bonds5

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

(2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 134391966) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
PubChem CID134391966
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name(2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1C
InChIInChI=1S/C15H16O4S/c1-8-5-13-10(6-12(8)19-3)7-14(20-13)11(16)4-9(2)15(17)18/h5-7,9H,4H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyHNEMYSFOIDFSQA-VIFPVBQESA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid (CID 134391966) is (2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid is COc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1C.
What is the InChIKey of (2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is HNEMYSFOIDFSQA-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16O4S/c1-8-5-13-10(6-12(8)19-3)7-14(20-13)11(16)4-9(2)15(17)18/h5-7,9H,4H2,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
(2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 292.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-methoxy-6-methyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 134391966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).