4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid

C31H32F4O8S2 — CID 166928612

IUPAC4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
SMILESCOc1cc2sc(C(F)(F)CCC(=O)O)cc2c(CCCc2c(OC)c(OC)cc3sc(C(F)(F)CCC(=O)O)cc23)c1OC
InChIInChI=1S/C31H32F4O8S2/c1-40-20-14-22-18(12-24(44-22)30(32,33)10-8-26(36)37)16(28(20)42-3)6-5-7-17-19-13-25(31(34,35)11-9-27(38)39)45-23(19)15-21(41-2)29(17)43-4/h12-15H,5-11H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyLYERCRDOYXKHBB-UHFFFAOYSA-N
MW672.72 g/mol
LogP8.24
Rot. Bonds16

About 4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid

4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid (PubChem CID 166928612) has the molecular formula C31H32F4O8S2 and a molecular weight of 672.72 g/mol. Its IUPAC name is 4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
PubChem CID166928612
Molecular FormulaC31H32F4O8S2
Molecular Weight672.72 g/mol
Exact Mass672.15
IUPAC Name4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
SMILESCOc1cc2sc(C(F)(F)CCC(=O)O)cc2c(CCCc2c(OC)c(OC)cc3sc(C(F)(F)CCC(=O)O)cc23)c1OC
InChIInChI=1S/C31H32F4O8S2/c1-40-20-14-22-18(12-24(44-22)30(32,33)10-8-26(36)37)16(28(20)42-3)6-5-7-17-19-13-25(31(34,35)11-9-27(38)39)45-23(19)15-21(41-2)29(17)43-4/h12-15H,5-11H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyLYERCRDOYXKHBB-UHFFFAOYSA-N
XLogP8.24
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.72
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid with MolForge

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Related Compounds

4-[6-[3-[[2-(3-carboxy-1,1-difluoropropyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-5-methoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid
CID 166928839
1-[2,2-difluoro-2-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)ethyl]cyclopropane-1-carboxylic acid
CID 166928621
4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid
CID 117471835
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluorobutanehydrazide
CID 154980972
4-(5,6-dimethoxy-4-methyl-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 134416838
4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 116838454
3-(2,3-difluoro-5,6-dimethoxyphenyl)propanoic acid
CID 117367256
4-(4-fluoro-5,6-dimethoxy-1-benzothiophen-2-yl)-4-hydroxybutanoic acid
CID 134395901
4,4-difluoro-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28745556
4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4,4-difluoro-N-methylsulfonylbutanamide
CID 166928569
3-(3-fluoro-2-hydroxy-5,6-dimethoxyphenyl)propanoic acid
CID 117361952
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
CID 117434529

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid?
The IUPAC name of 4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid (CID 166928612) is 4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid.
What is the SMILES notation for 4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid?
The canonical SMILES for 4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid is COc1cc2sc(C(F)(F)CCC(=O)O)cc2c(CCCc2c(OC)c(OC)cc3sc(C(F)(F)CCC(=O)O)cc23)c1OC.
What is the InChIKey of 4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid?
The InChIKey is LYERCRDOYXKHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4O8S2/c1-40-20-14-22-18(12-24(44-22)30(32,33)10-8-26(36)37)16(28(20)42-3)6-5-7-17-19-13-25(31(34,35)11-9-27(38)39)45-23(19)15-21(41-2)29(17)43-4/h12-15H,5-11H2,1-4H3,(H,36,37)(H,38,39).
What are the key properties of 4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid?
4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid has a molecular weight of 672.72 g/mol, XLogP of 8.24, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(3-carboxy-1,1-difluoropropyl)-5,6-dimethoxy-1-benzothiophen-4-yl]propyl]-5,6-dimethoxy-1-benzothiophen-2-yl]-4,4-difluorobutanoic acid is sourced from PubChem (CID 166928612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).