4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid

C27H18F4O9S2 — CID 167387400

IUPAC4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc2c(F)c(OCC(=O)COc3c(F)cc4sc(C(=O)CCC(=O)O)cc4c3F)c(F)cc2s1
InChIInChI=1S/C27H18F4O9S2/c28-14-7-18-12(5-20(41-18)16(33)1-3-22(35)36)24(30)26(14)39-9-11(32)10-40-27-15(29)8-19-13(25(27)31)6-21(42-19)17(34)2-4-23(37)38/h5-8H,1-4,9-10H2,(H,35,36)(H,37,38)
InChIKeyMRPUCNSDPIUHHS-UHFFFAOYSA-N
MW626.56 g/mol
LogP5.79
Rot. Bonds14

About 4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid

4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 167387400) has the molecular formula C27H18F4O9S2 and a molecular weight of 626.56 g/mol. Its IUPAC name is 4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid
PubChem CID167387400
Molecular FormulaC27H18F4O9S2
Molecular Weight626.56 g/mol
Exact Mass626.03
IUPAC Name4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc2c(F)c(OCC(=O)COc3c(F)cc4sc(C(=O)CCC(=O)O)cc4c3F)c(F)cc2s1
InChIInChI=1S/C27H18F4O9S2/c28-14-7-18-12(5-20(41-18)16(33)1-3-22(35)36)24(30)26(14)39-9-11(32)10-40-27-15(29)8-19-13(25(27)31)6-21(42-19)17(34)2-4-23(37)38/h5-8H,1-4,9-10H2,(H,35,36)(H,37,38)
InChIKeyMRPUCNSDPIUHHS-UHFFFAOYSA-N
XLogP5.79
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

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
4-(4-fluoro-5-hydroxy-6-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 168931957
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-[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-[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-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134416838
(2S)-4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531939
4-(5,6-dimethoxy-4-phosphanyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134417105
(2S)-4-[6-[3-[[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531786
4-[5-[3-[[2-[(3S)-4,4-dihydroxy-3-methylbutanoyl]-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139547032
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-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 167387400) is 4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cc2c(F)c(OCC(=O)COc3c(F)cc4sc(C(=O)CCC(=O)O)cc4c3F)c(F)cc2s1.
What is the InChIKey of 4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is MRPUCNSDPIUHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4O9S2/c28-14-7-18-12(5-20(41-18)16(33)1-3-22(35)36)24(30)26(14)39-9-11(32)10-40-27-15(29)8-19-13(25(27)31)6-21(42-19)17(34)2-4-23(37)38/h5-8H,1-4,9-10H2,(H,35,36)(H,37,38).
What are the key properties of 4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid?
4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 626.56 g/mol, XLogP of 5.79, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[2-(3-carboxypropanoyl)-4,6-difluoro-1-benzothiophen-5-yl]oxy]-2-oxopropoxy]-4,6-difluoro-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 167387400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).