[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid

C18H24N2O3S — CID 86597344

IUPAC[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(CCCOCCc2ccc3sccc3c2)C1
InChIInChI=1S/C18H24N2O3S/c21-18(22)19-16-4-8-20(13-16)7-1-9-23-10-5-14-2-3-17-15(12-14)6-11-24-17/h2-3,6,11-12,16,19H,1,4-5,7-10,13H2,(H,21,22)
InChIKeyPQTKGNVGEQJOOM-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.19
Rot. Bonds8

About [1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid

[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 86597344) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is [1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid
PubChem CID86597344
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(CCCOCCc2ccc3sccc3c2)C1
InChIInChI=1S/C18H24N2O3S/c21-18(22)19-16-4-8-20(13-16)7-1-9-23-10-5-14-2-3-17-15(12-14)6-11-24-17/h2-3,6,11-12,16,19H,1,4-5,7-10,13H2,(H,21,22)
InChIKeyPQTKGNVGEQJOOM-UHFFFAOYSA-N
XLogP3.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
CID 66588412
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate
CID 172697943
bis[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl] 2,3-dihydroxybutanedioate
CID 91127899
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
(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid
CID 66588433
1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-trityloxyazetidine;(Z)-but-2-enedioic acid
CID 66588435
2-[2-[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
CID 66588455
(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
CID 58680092
(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
CID 58680084
[(3R)-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamic acid
CID 154457780
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine
CID 139810904
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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid (CID 86597344) is [1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(CCCOCCc2ccc3sccc3c2)C1.
What is the InChIKey of [1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is PQTKGNVGEQJOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c21-18(22)19-16-4-8-20(13-16)7-1-9-23-10-5-14-2-3-17-15(12-14)6-11-24-17/h2-3,6,11-12,16,19H,1,4-5,7-10,13H2,(H,21,22).
What are the key properties of [1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid?
[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 348.47 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 86597344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).