3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid

C36H46N2O7S2 — CID 157227874

IUPAC3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid
SMILESCC1CN(C(=O)CCOCCc2ccc3sccc3c2)C1.CC1CN(CCCOCCc2ccc3sccc3c2)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H21NO2S.C17H23NOS.C2H2O4/c1-13-11-18(12-13)17(19)5-8-20-7-4-14-2-3-16-15(10-14)6-9-21-16;1-14-12-18(13-14)7-2-8-19-9-5-15-3-4-17-16(11-15)6-10-20-17;3-1(4)2(5)6/h2-3,6,9-10,13H,4-5,7-8,11-12H2,1H3;3-4,6,10-11,14H,2,5,7-9,12-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyVOWAVWJHZPMWQH-UHFFFAOYSA-N
MW682.91 g/mol
LogP6.29
Rot. Bonds13

About 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid

3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid (PubChem CID 157227874) has the molecular formula C36H46N2O7S2 and a molecular weight of 682.91 g/mol. Its IUPAC name is 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid.

Molecular Properties

Compound Name3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid
PubChem CID157227874
Molecular FormulaC36H46N2O7S2
Molecular Weight682.91 g/mol
Exact Mass682.27
IUPAC Name3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid
SMILESCC1CN(C(=O)CCOCCc2ccc3sccc3c2)C1.CC1CN(CCCOCCc2ccc3sccc3c2)C1.O=C(O)C(=O)O
InChIInChI=1S/C17H21NO2S.C17H23NOS.C2H2O4/c1-13-11-18(12-13)17(19)5-8-20-7-4-14-2-3-16-15(10-14)6-9-21-16;1-14-12-18(13-14)7-2-8-19-9-5-15-3-4-17-16(11-15)6-10-20-17;3-1(4)2(5)6/h2-3,6,9-10,13H,4-5,7-8,11-12H2,1H3;3-4,6,10-11,14H,2,5,7-9,12-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyVOWAVWJHZPMWQH-UHFFFAOYSA-N
XLogP6.29
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-hydroxyazetidin-1-yl)propan-1-one;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propanoyl]azetidin-3-yl] 2,2-dimethylpropanoate;[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,2-dimethylpropanoate
CID 161184196
[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid
CID 86597344
2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 66588455
bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
CID 66588412
1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid
CID 66588435
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate
CID 172697943
(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid
CID 66588433
2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl methanesulfonate;(3S,4R)-1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidine-3,4-diol;(3R,4S)-pyrrolidine-3,4-diol;hydrochloride
CID 160880860
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine
CID 139810904
(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
CID 58680084
(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
CID 58680092
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-(thiophen-2-ylmethyl)piperazine
CID 139810822

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid?
The IUPAC name of 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid (CID 157227874) is 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid.
What is the SMILES notation for 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid?
The canonical SMILES for 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid is CC1CN(C(=O)CCOCCc2ccc3sccc3c2)C1.CC1CN(CCCOCCc2ccc3sccc3c2)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid?
The InChIKey is VOWAVWJHZPMWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S.C17H23NOS.C2H2O4/c1-13-11-18(12-13)17(19)5-8-20-7-4-14-2-3-16-15(10-14)6-9-21-16;1-14-12-18(13-14)7-2-8-19-9-5-15-3-4-17-16(11-15)6-10-20-17;3-1(4)2(5)6/h2-3,6,9-10,13H,4-5,7-8,11-12H2,1H3;3-4,6,10-11,14H,2,5,7-9,12-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid?
3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid has a molecular weight of 682.91 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid is sourced from PubChem (CID 157227874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).