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

C39H39NO6S — CID 66588435

IUPAC1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=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)/b;2-1-
InChIKeyNHUMKNPZKLHJDP-BTJKTKAUSA-N
MW649.81 g/mol
LogP7.26
Rot. Bonds14

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

1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid (PubChem CID 66588435) 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;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid
PubChem CID66588435
Molecular FormulaC39H39NO6S
Molecular Weight649.81 g/mol
Exact Mass649.25
IUPAC Name1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=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)/b;2-1-
InChIKeyNHUMKNPZKLHJDP-BTJKTKAUSA-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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Related Compounds

CID 11338749
CID 11338749
CID 21990053
CID 21990053
CID 21990054
CID 21990054
CID 21990062
CID 21990062
CID 21990065
CID 21990065
CID 21990081
CID 21990081
CID 21990083
CID 21990083
CID 21990111
CID 21990111
CID 21990136
CID 21990136
CID 66588426
CID 66588426
CID 66588427
CID 66588427
CID 66588436
CID 66588436

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid?
The IUPAC name of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid (CID 66588435) is 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=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;(Z)-but-2-enedioic acid?
The InChIKey is NHUMKNPZKLHJDP-BTJKTKAUSA-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)/b;2-1-.
What are the key properties of 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid?
1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-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;(Z)-but-2-enedioic acid is sourced from PubChem (CID 66588435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).