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

C34H34F2O9S2 — CID 158368009

IUPAC4-[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
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OCCCCCOc1c(OC)cc2sc(C(=O)[C@@H]3CC[C@H]3C(C)=O)cc2c1F
InChIInChI=1S/C34H34F2O9S2/c1-17(37)18-7-8-19(18)32(41)28-14-21-26(47-28)16-24(43-3)34(31(21)36)45-12-6-4-5-11-44-33-23(42-2)15-25-20(30(33)35)13-27(46-25)22(38)9-10-29(39)40/h13-16,18-19H,4-12H2,1-3H3,(H,39,40)/t18-,19+/m0/s1
InChIKeyLQCRGGDACGYORB-RBUKOAKNSA-N
MW688.77 g/mol
LogP7.88
Rot. Bonds17

About 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

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 (PubChem CID 158368009) has the molecular formula C34H34F2O9S2 and a molecular weight of 688.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158368009
Molecular FormulaC34H34F2O9S2
Molecular Weight688.77 g/mol
Exact Mass688.16
IUPAC Name4-[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
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OCCCCCOc1c(OC)cc2sc(C(=O)[C@@H]3CC[C@H]3C(C)=O)cc2c1F
InChIInChI=1S/C34H34F2O9S2/c1-17(37)18-7-8-19(18)32(41)28-14-21-26(47-28)16-24(43-3)34(31(21)36)45-12-6-4-5-11-44-33-23(42-2)15-25-20(30(33)35)13-27(46-25)22(38)9-10-29(39)40/h13-16,18-19H,4-12H2,1-3H3,(H,39,40)/t18-,19+/m0/s1
InChIKeyLQCRGGDACGYORB-RBUKOAKNSA-N
XLogP7.88
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.77
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2sc(C(=O)CCC(=O)O)cc2c(F)c1OCCCCCOc1c(OC)cc2sc(C(=O)[C@@H]3CC[C@H]3C(C)=O)cc2c1F.
What is the InChIKey of 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?
The InChIKey is LQCRGGDACGYORB-RBUKOAKNSA-N. The full InChI is InChI=1S/C34H34F2O9S2/c1-17(37)18-7-8-19(18)32(41)28-14-21-26(47-28)16-24(43-3)34(31(21)36)45-12-6-4-5-11-44-33-23(42-2)15-25-20(30(33)35)13-27(46-25)22(38)9-10-29(39)40/h13-16,18-19H,4-12H2,1-3H3,(H,39,40)/t18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 688.77 g/mol, XLogP of 7.88, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158368009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).