4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid

C32H31F2NO10S — CID 170447873

IUPAC4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CCC(=O)O)ncc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c1F
InChIInChI=1S/C32H31F2NO10S/c1-32(2,31(40)41)14-21(37)25-12-17-24(46-25)13-23(43-4)30(27(17)33)45-9-5-8-44-29-22(42-3)11-16-10-19(20(36)6-7-26(38)39)35-15-18(16)28(29)34/h10-13,15H,5-9,14H2,1-4H3,(H,38,39)(H,40,41)
InChIKeyGSFXGDYZHUSSNU-UHFFFAOYSA-N
MW659.66 g/mol
LogP6.32
Rot. Bonds16

About 4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 170447873) has the molecular formula C32H31F2NO10S and a molecular weight of 659.66 g/mol. Its IUPAC name is 4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID170447873
Molecular FormulaC32H31F2NO10S
Molecular Weight659.66 g/mol
Exact Mass659.16
IUPAC Name4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1cc2cc(C(=O)CCC(=O)O)ncc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c1F
InChIInChI=1S/C32H31F2NO10S/c1-32(2,31(40)41)14-21(37)25-12-17-24(46-25)13-23(43-4)30(27(17)33)45-9-5-8-44-29-22(42-3)11-16-10-19(20(36)6-7-26(38)39)35-15-18(16)28(29)34/h10-13,15H,5-9,14H2,1-4H3,(H,38,39)(H,40,41)
InChIKeyGSFXGDYZHUSSNU-UHFFFAOYSA-N
XLogP6.32
TPSA158.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.66
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 170447873) is 4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid is COc1cc2cc(C(=O)CCC(=O)O)ncc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c1F.
What is the InChIKey of 4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is GSFXGDYZHUSSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2NO10S/c1-32(2,31(40)41)14-21(37)25-12-17-24(46-25)13-23(43-4)30(27(17)33)45-9-5-8-44-29-22(42-3)11-16-10-19(20(36)6-7-26(38)39)35-15-18(16)28(29)34/h10-13,15H,5-9,14H2,1-4H3,(H,38,39)(H,40,41).
What are the key properties of 4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 659.66 g/mol, XLogP of 6.32, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[3-(3-carboxypropanoyl)-8-fluoro-6-methoxyisoquinolin-7-yl]oxypropoxy]-4-fluoro-6-methoxy-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 170447873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).