4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid

C33H34F2O10S2 — CID 139532177

IUPAC4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c1F
InChIInChI=1S/C33H34F2O10S2/c1-32(2,30(38)39)14-18(36)24-10-16-22(46-24)12-20(42-5)28(26(16)34)44-8-7-9-45-29-21(43-6)13-23-17(27(29)35)11-25(47-23)19(37)15-33(3,4)31(40)41/h10-13H,7-9,14-15H2,1-6H3,(H,38,39)(H,40,41)
InChIKeyXTQHWCWWQYLTHK-UHFFFAOYSA-N
MW692.75 g/mol
LogP7.63
Rot. Bonds16

About 4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 139532177) has the molecular formula C33H34F2O10S2 and a molecular weight of 692.75 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID139532177
Molecular FormulaC33H34F2O10S2
Molecular Weight692.75 g/mol
Exact Mass692.16
IUPAC Name4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c1F
InChIInChI=1S/C33H34F2O10S2/c1-32(2,30(38)39)14-18(36)24-10-16-22(46-24)12-20(42-5)28(26(16)34)44-8-7-9-45-29-21(43-6)13-23-17(27(29)35)11-25(47-23)19(37)15-33(3,4)31(40)41/h10-13H,7-9,14-15H2,1-6H3,(H,38,39)(H,40,41)
InChIKeyXTQHWCWWQYLTHK-UHFFFAOYSA-N
XLogP7.63
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.75
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 139532177) is 4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid is COc1cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c1F.
What is the InChIKey of 4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is XTQHWCWWQYLTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2O10S2/c1-32(2,30(38)39)14-18(36)24-10-16-22(46-24)12-20(42-5)28(26(16)34)44-8-7-9-45-29-21(43-6)13-23-17(27(29)35)11-25(47-23)19(37)15-33(3,4)31(40)41/h10-13H,7-9,14-15H2,1-6H3,(H,38,39)(H,40,41).
What are the key properties of 4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 692.75 g/mol, XLogP of 7.63, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[2-(3-carboxy-3-methylbutanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 139532177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).