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

C16H18O4S — CID 134391965

IUPAC(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCCc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OC
InChIInChI=1S/C16H18O4S/c1-4-10-7-14-11(6-13(10)20-3)8-15(21-14)12(17)5-9(2)16(18)19/h6-9H,4-5H2,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyGOIQQKURADBKEJ-VIFPVBQESA-N
MW306.38 g/mol
LogP3.77
Rot. Bonds6

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

(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 134391965) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
PubChem CID134391965
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
SMILESCCc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OC
InChIInChI=1S/C16H18O4S/c1-4-10-7-14-11(6-13(10)20-3)8-15(21-14)12(17)5-9(2)16(18)19/h6-9H,4-5H2,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyGOIQQKURADBKEJ-VIFPVBQESA-N
XLogP3.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid (CID 134391965) is (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid is CCc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OC.
What is the InChIKey of (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is GOIQQKURADBKEJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18O4S/c1-4-10-7-14-11(6-13(10)20-3)8-15(21-14)12(17)5-9(2)16(18)19/h6-9H,4-5H2,1-3H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid?
(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 306.38 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 134391965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).