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

C41H51NO5S — CID 70553663

IUPAC[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCC(C)C4)cc3)c(-c3ccc(O)cc3)sc2c1
InChIInChI=1S/C41H51NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-38(44)47-35-22-23-36-37(28-35)48-41(32-14-18-33(43)19-15-32)39(36)40(45)31-16-20-34(21-17-31)46-27-26-42-25-24-30(2)29-42/h14-23,28,30,43H,3-13,24-27,29H2,1-2H3
InChIKeyMZGCEFNWIXETAL-UHFFFAOYSA-N
MW669.93 g/mol
LogP10.44
Rot. Bonds19

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

[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate (PubChem CID 70553663) has the molecular formula C41H51NO5S and a molecular weight of 669.93 g/mol. Its IUPAC name is [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate.

Molecular Properties

Compound Name[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate
PubChem CID70553663
Molecular FormulaC41H51NO5S
Molecular Weight669.93 g/mol
Exact Mass669.35
IUPAC Name[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCC(C)C4)cc3)c(-c3ccc(O)cc3)sc2c1
InChIInChI=1S/C41H51NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-38(44)47-35-22-23-36-37(28-35)48-41(32-14-18-33(43)19-15-32)39(36)40(45)31-16-20-34(21-17-31)46-27-26-42-25-24-30(2)29-42/h14-23,28,30,43H,3-13,24-27,29H2,1-2H3
InChIKeyMZGCEFNWIXETAL-UHFFFAOYSA-N
XLogP10.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.93
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
(6-hydroxy-2-phenyl-1-benzothiophen-3-yl)-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]methanone
CID 57145773
[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] 2,5-difluorobenzoate
CID 70556144
[4-[6-(2,3-dimethylbutanoyloxy)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,3-dimethylbutanoate
CID 70555781
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-nonoxyphenyl)methanone
CID 149090198
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-octoxyphenyl)methanone
CID 171614525
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] pentanoate
CID 22753348
[4-[6-cyclopentyloxy-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl] 2,4-dichlorobenzoate
CID 70553859
[4-(1-butylpiperidin-4-yl)oxyphenyl]-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]methanone
CID 175934210
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-(2-methylpropanoyloxy)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] 3-methylpentanedioate
CID 162423345
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;2-propylpentanoic acid
CID 44514427

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] tridecanoate?
The IUPAC name of [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate (CID 70553663) is [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate.
What is the SMILES notation for [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate?
The canonical SMILES for [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate is CCCCCCCCCCCCC(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCC(C)C4)cc3)c(-c3ccc(O)cc3)sc2c1.
What is the InChIKey of [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate?
The InChIKey is MZGCEFNWIXETAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-38(44)47-35-22-23-36-37(28-35)48-41(32-14-18-33(43)19-15-32)39(36)40(45)31-16-20-34(21-17-31)46-27-26-42-25-24-30(2)29-42/h14-23,28,30,43H,3-13,24-27,29H2,1-2H3.
What are the key properties of [2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate?
[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate has a molecular weight of 669.93 g/mol, XLogP of 10.44, 19 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] tridecanoate is sourced from PubChem (CID 70553663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).