(3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide

C18H24N2O2S — CID 96569224

IUPAC(3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide
SMILESCCOC[C@H]1CCN(C(=O)NCCc2csc3ccccc23)C1
InChIInChI=1S/C18H24N2O2S/c1-2-22-12-14-8-10-20(11-14)18(21)19-9-7-15-13-23-17-6-4-3-5-16(15)17/h3-6,13-14H,2,7-12H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyWWCUCYACEKGOFP-AWEZNQCLSA-N
MW332.47 g/mol
LogP3.51
Rot. Bonds6

About (3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide

(3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide (PubChem CID 96569224) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide
PubChem CID96569224
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide
SMILESCCOC[C@H]1CCN(C(=O)NCCc2csc3ccccc23)C1
InChIInChI=1S/C18H24N2O2S/c1-2-22-12-14-8-10-20(11-14)18(21)19-9-7-15-13-23-17-6-4-3-5-16(15)17/h3-6,13-14H,2,7-12H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyWWCUCYACEKGOFP-AWEZNQCLSA-N
XLogP3.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea
CID 71969146
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
CID 115142581
4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 167808047
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one
CID 119412480
(3R)-3-(ethoxymethyl)-N-[(3S)-3-phenylbutyl]piperidine-1-carboxamide
CID 95626437
(3S)-3-(ethoxymethyl)-N-[(3-fluoro-2-pyridinyl)methyl]pyrrolidine-1-carboxamide
CID 97240765
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
N-[2-(1-benzothiophen-3-yl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119296481
methyl 5-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]thiophene-2-carboxylate
CID 87020534
N-[2-(1-benzothiophen-3-yl)ethyl]-1-butylsulfonylpyrrolidine-2-carboxamide
CID 87005765
N-[2-(1-benzothiophen-3-yl)ethyl]-4-(3-nitrophenyl)piperazine-1-carboxamide
CID 112838121
N-[2-(1-benzothiophen-3-yl)ethyl]adamantane-1-carboxamide
CID 112836999

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide (CID 96569224) is (3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide is CCOC[C@H]1CCN(C(=O)NCCc2csc3ccccc23)C1.
What is the InChIKey of (3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is WWCUCYACEKGOFP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-2-22-12-14-8-10-20(11-14)18(21)19-9-7-15-13-23-17-6-4-3-5-16(15)17/h3-6,13-14H,2,7-12H2,1H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide?
(3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 96569224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).