4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid

C14H15O5PS — CID 134417105

IUPAC4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2c(P)c1OC
InChIInChI=1S/C14H15O5PS/c1-18-9-6-10-7(14(20)13(9)19-2)5-11(21-10)8(15)3-4-12(16)17/h5-6H,3-4,20H2,1-2H3,(H,16,17)
InChIKeyWCEGOKBPCVNFSJ-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.47
Rot. Bonds6

About 4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid

4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid (PubChem CID 134417105) has the molecular formula C14H15O5PS and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
PubChem CID134417105
Molecular FormulaC14H15O5PS
Molecular Weight326.31 g/mol
Exact Mass326.04
IUPAC Name4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2c(P)c1OC
InChIInChI=1S/C14H15O5PS/c1-18-9-6-10-7(14(20)13(9)19-2)5-11(21-10)8(15)3-4-12(16)17/h5-6H,3-4,20H2,1-2H3,(H,16,17)
InChIKeyWCEGOKBPCVNFSJ-UHFFFAOYSA-N
XLogP2.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134416838
4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 168931957
4-[5-[4-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]butoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 167387421
1-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)butan-1-one
CID 134416926
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(4-oxobutanoyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139574065
4-(5-bromo-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134391962
4-[4-fluoro-5-[3-[[4-fluoro-6-methoxy-2-(2-phosphonoacetyl)-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 170447629
4-[5-[3-[[2-(cyclopropanecarbonyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139547056
4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531783
4-[5-[5-[[2-[(1R,2R)-2-acetylcyclobutanecarbonyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]pentoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 158368009
4-[5-(3-aminopropyl)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 155676037
1-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 166928765

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid (CID 134417105) is 4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2c(P)c1OC.
What is the InChIKey of 4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid?
The InChIKey is WCEGOKBPCVNFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15O5PS/c1-18-9-6-10-7(14(20)13(9)19-2)5-11(21-10)8(15)3-4-12(16)17/h5-6H,3-4,20H2,1-2H3,(H,16,17).
What are the key properties of 4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid?
4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid has a molecular weight of 326.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 134417105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).