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

C73H107NO12S — CID 162423345

IUPAC1-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
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(OC(=O)C(C)C)cc3)sc2c1
InChIInChI=1S/C73H107NO12S/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-35-66(75)82-54-63(55-83-67(76)36-32-29-27-25-23-21-19-17-15-13-11-9-7-2)85-69(78)52-57(5)51-68(77)84-62-45-46-64-65(53-62)87-72(59-39-43-61(44-40-59)86-73(80)56(3)4)70(64)71(79)58-37-41-60(42-38-58)81-50-49-74-47-33-30-34-48-74/h37-46,53,56-57,63H,6-36,47-52,54-55H2,1-5H3
InChIKeyRLYWDJMBEWSCRF-UHFFFAOYSA-N
MW1222.72 g/mol
LogP18.51
Rot. Bonds47

About 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

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 (PubChem CID 162423345) has the molecular formula C73H107NO12S and a molecular weight of 1222.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID162423345
Molecular FormulaC73H107NO12S
Molecular Weight1222.72 g/mol
Exact Mass1221.75
IUPAC Name1-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
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(OC(=O)C(C)C)cc3)sc2c1
InChIInChI=1S/C73H107NO12S/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-35-66(75)82-54-63(55-83-67(76)36-32-29-27-25-23-21-19-17-15-13-11-9-7-2)85-69(78)52-57(5)51-68(77)84-62-45-46-64-65(53-62)87-72(59-39-43-61(44-40-59)86-73(80)56(3)4)70(64)71(79)58-37-41-60(42-38-58)81-50-49-74-47-33-30-34-48-74/h37-46,53,56-57,63H,6-36,47-52,54-55H2,1-5H3
InChIKeyRLYWDJMBEWSCRF-UHFFFAOYSA-N
XLogP18.51
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds47
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.72
LogP ≤ 518.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] pentanoate
CID 22753348
[4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxypropanoate
CID 67132403
[4-[6-(3,3-dimethylbutanoyloxy)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 3,3-dimethylbutanoate
CID 22222794
[2-(4-hydroxyphenyl)-3-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-yl] tridecanoate
CID 70553663
[6-pentylsulfonyl-2-(4-pentylsulfonylphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 18357250
(2-phenyl-6-propoxy-1-benzothiophen-3-yl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22753381
1-[4-[3-[4-[2-(azepan-1-yl)ethoxy]benzoyl]-1-benzothiophen-2-yl]phenyl]pentan-1-one
CID 22001251
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[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
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
[6-chloro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 10745716

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(OC(=O)C(C)C)cc3)sc2c1.
What is the InChIKey of 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?
The InChIKey is RLYWDJMBEWSCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H107NO12S/c1-6-8-10-12-14-16-18-20-22-24-26-28-31-35-66(75)82-54-63(55-83-67(76)36-32-29-27-25-23-21-19-17-15-13-11-9-7-2)85-69(78)52-57(5)51-68(77)84-62-45-46-64-65(53-62)87-72(59-39-43-61(44-40-59)86-73(80)56(3)4)70(64)71(79)58-37-41-60(42-38-58)81-50-49-74-47-33-30-34-48-74/h37-46,53,56-57,63H,6-36,47-52,54-55H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 1222.72 g/mol, XLogP of 18.51, 47 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162423345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).