[4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate

C40H47NO6S — CID 22222794

IUPAC[4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(-c2sc3cc(OC(=O)CC(C)(C)C)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C40H47NO6S/c1-39(2,3)25-34(42)46-30-16-12-28(13-17-30)38-36(32-19-18-31(24-33(32)48-38)47-35(43)26-40(4,5)6)37(44)27-10-14-29(15-11-27)45-23-22-41-20-8-7-9-21-41/h10-19,24H,7-9,20-23,25-26H2,1-6H3
InChIKeyRFVLAJIHDULXES-UHFFFAOYSA-N
MW669.88 g/mol
LogP9.35
Rot. Bonds11

About [4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate

[4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate (PubChem CID 22222794) has the molecular formula C40H47NO6S and a molecular weight of 669.88 g/mol. Its IUPAC name is [4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate
PubChem CID22222794
Molecular FormulaC40H47NO6S
Molecular Weight669.88 g/mol
Exact Mass669.31
IUPAC Name[4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1ccc(-c2sc3cc(OC(=O)CC(C)(C)C)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C40H47NO6S/c1-39(2,3)25-34(42)46-30-16-12-28(13-17-30)38-36(32-19-18-31(24-33(32)48-38)47-35(43)26-40(4,5)6)37(44)27-10-14-29(15-11-27)45-23-22-41-20-8-7-9-21-41/h10-19,24H,7-9,20-23,25-26H2,1-6H3
InChIKeyRFVLAJIHDULXES-UHFFFAOYSA-N
XLogP9.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.88
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-(4-methylbenzoyl)oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 4-methylbenzoate;hydrochloride
CID 22222802
[6-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10794840
[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
(6-methoxy-2-phenyl-1-benzothiophen-3-yl)-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10648095
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[2-(4-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] methanesulfonate
CID 20666888
[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] N-propylcarbamate
CID 58416625
N-methyl-2-[4-(methylcarbamoyl)phenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophene-6-carboxamide;hydrochloride
CID 22001278
[4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxypropanoate
CID 67132403

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate (CID 22222794) is [4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Oc1ccc(-c2sc3cc(OC(=O)CC(C)(C)C)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of [4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate?
The InChIKey is RFVLAJIHDULXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47NO6S/c1-39(2,3)25-34(42)46-30-16-12-28(13-17-30)38-36(32-19-18-31(24-33(32)48-38)47-35(43)26-40(4,5)6)37(44)27-10-14-29(15-11-27)45-23-22-41-20-8-7-9-21-41/h10-19,24H,7-9,20-23,25-26H2,1-6H3.
What are the key properties of [4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate?
[4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate has a molecular weight of 669.88 g/mol, XLogP of 9.35, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 22222794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).