1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid

C39H39NO6S — CID 66588436

IUPAC1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid
SMILESO=C(O)C=CC(=O)O.c1ccc(C(OC2CN(CCCOCCc3ccc4sccc4c3)C2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H35NO2S.C4H4O4/c1-4-11-30(12-5-1)35(31-13-6-2-7-14-31,32-15-8-3-9-16-32)38-33-26-36(27-33)21-10-22-37-23-19-28-17-18-34-29(25-28)20-24-39-34;5-3(6)1-2-4(7)8/h1-9,11-18,20,24-25,33H,10,19,21-23,26-27H2;1-2H,(H,5,6)(H,7,8)
InChIKeyNHUMKNPZKLHJDP-UHFFFAOYSA-N
MW649.81 g/mol
LogP7.26
Rot. Bonds14

About 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid

1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid (PubChem CID 66588436) has the molecular formula C39H39NO6S and a molecular weight of 649.81 g/mol. Its IUPAC name is 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid.

Molecular Properties

Compound Name1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid
PubChem CID66588436
Molecular FormulaC39H39NO6S
Molecular Weight649.81 g/mol
Exact Mass649.25
IUPAC Name1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid
SMILESO=C(O)C=CC(=O)O.c1ccc(C(OC2CN(CCCOCCc3ccc4sccc4c3)C2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H35NO2S.C4H4O4/c1-4-11-30(12-5-1)35(31-13-6-2-7-14-31,32-15-8-3-9-16-32)38-33-26-36(27-33)21-10-22-37-23-19-28-17-18-34-29(25-28)20-24-39-34;5-3(6)1-2-4(7)8/h1-9,11-18,20,24-25,33H,10,19,21-23,26-27H2;1-2H,(H,5,6)(H,7,8)
InChIKeyNHUMKNPZKLHJDP-UHFFFAOYSA-N
XLogP7.26
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid?
The IUPAC name of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid (CID 66588436) is 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid.
What is the SMILES notation for 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid?
The canonical SMILES for 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid is O=C(O)C=CC(=O)O.c1ccc(C(OC2CN(CCCOCCc3ccc4sccc4c3)C2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid?
The InChIKey is NHUMKNPZKLHJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO2S.C4H4O4/c1-4-11-30(12-5-1)35(31-13-6-2-7-14-31,32-15-8-3-9-16-32)38-33-26-36(27-33)21-10-22-37-23-19-28-17-18-34-29(25-28)20-24-39-34;5-3(6)1-2-4(7)8/h1-9,11-18,20,24-25,33H,10,19,21-23,26-27H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid?
1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid has a molecular weight of 649.81 g/mol, XLogP of 7.26, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;but-2-enedioic acid is sourced from PubChem (CID 66588436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).