[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate

C35H29F2NO5S — CID 70556144

IUPAC[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate
SMILESCC1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(OC(=O)c5cc(F)ccc5F)ccc34)cc2)C1
InChIInChI=1S/C35H29F2NO5S/c1-21-14-15-38(20-21)16-17-42-26-9-4-22(5-10-26)33(40)32-28-12-11-27(43-35(41)29-18-24(36)6-13-30(29)37)19-31(28)44-34(32)23-2-7-25(39)8-3-23/h2-13,18-19,21,39H,14-17,20H2,1H3
InChIKeyXHLYGXYUUDPVDP-UHFFFAOYSA-N
MW613.68 g/mol
LogP7.72
Rot. Bonds9

About [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate

[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate (PubChem CID 70556144) has the molecular formula C35H29F2NO5S and a molecular weight of 613.68 g/mol. Its IUPAC name is [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate
PubChem CID70556144
Molecular FormulaC35H29F2NO5S
Molecular Weight613.68 g/mol
Exact Mass613.17
IUPAC Name[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate
SMILESCC1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(OC(=O)c5cc(F)ccc5F)ccc34)cc2)C1
InChIInChI=1S/C35H29F2NO5S/c1-21-14-15-38(20-21)16-17-42-26-9-4-22(5-10-26)33(40)32-28-12-11-27(43-35(41)29-18-24(36)6-13-30(29)37)19-31(28)44-34(32)23-2-7-25(39)8-3-23/h2-13,18-19,21,39H,14-17,20H2,1H3
InChIKeyXHLYGXYUUDPVDP-UHFFFAOYSA-N
XLogP7.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate
CID 70554553
[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate
CID 70553663
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone
CID 57145773
[4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate
CID 70553859
[4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate
CID 70555781
[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 122631791
[4-[6-(2-hydroxybenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxybenzoate
CID 66551061
[2-(4-fluorophenyl)-6-methoxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 100980643
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-[2-(4-fluoro-3-methylphenyl)-6-hydroxy-1-benzothiophen-3-yl]methanone
CID 122631792

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate?
The IUPAC name of [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate (CID 70556144) is [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate.
What is the SMILES notation for [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate?
The canonical SMILES for [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate is CC1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(OC(=O)c5cc(F)ccc5F)ccc34)cc2)C1.
What is the InChIKey of [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate?
The InChIKey is XHLYGXYUUDPVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F2NO5S/c1-21-14-15-38(20-21)16-17-42-26-9-4-22(5-10-26)33(40)32-28-12-11-27(43-35(41)29-18-24(36)6-13-30(29)37)19-31(28)44-34(32)23-2-7-25(39)8-3-23/h2-13,18-19,21,39H,14-17,20H2,1H3.
What are the key properties of [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate?
[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate has a molecular weight of 613.68 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate is sourced from PubChem (CID 70556144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).