1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea

C18H23N3O2S — CID 71969146

IUPAC1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea
SMILESCCC(=O)N1CCC(NC(=O)NCCc2csc3ccccc23)C1
InChIInChI=1S/C18H23N3O2S/c1-2-17(22)21-10-8-14(11-21)20-18(23)19-9-7-13-12-24-16-6-4-3-5-15(13)16/h3-6,12,14H,2,7-11H2,1H3,(H2,19,20,23)
InChIKeyZDVWSLISFMCYDR-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.75
Rot. Bonds5

About 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea

1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea (PubChem CID 71969146) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea
PubChem CID71969146
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea
SMILESCCC(=O)N1CCC(NC(=O)NCCc2csc3ccccc23)C1
InChIInChI=1S/C18H23N3O2S/c1-2-17(22)21-10-8-14(11-21)20-18(23)19-9-7-13-12-24-16-6-4-3-5-15(13)16/h3-6,12,14H,2,7-11H2,1H3,(H2,19,20,23)
InChIKeyZDVWSLISFMCYDR-UHFFFAOYSA-N
XLogP2.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 86999613
1-[2-(1-benzothiophen-3-yl)ethyl]-3-cyclohexylurea
CID 112831578
1-[(3S,4R)-4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
CID 96513402
1-[4-(1-benzothiophen-3-ylmethylamino)-3-methylpiperidin-1-yl]propan-1-one
CID 71927553
(3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide
CID 96569224
1-[2-(2-chloro-6-fluorophenyl)ethyl]-3-[(3S)-1-propanoylpyrrolidin-3-yl]urea
CID 97095090
4-(1-benzothiophen-3-yl)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119492353
4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122006815
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one
CID 119412480
N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexanecarboxamide
CID 87005605
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112834711
9H-fluoren-9-ylmethyl N-(1-propanoylpyrrolidin-3-yl)carbamate
CID 71079728

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea?
The IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea (CID 71969146) is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea is CCC(=O)N1CCC(NC(=O)NCCc2csc3ccccc23)C1.
What is the InChIKey of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea?
The InChIKey is ZDVWSLISFMCYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-2-17(22)21-10-8-14(11-21)20-18(23)19-9-7-13-12-24-16-6-4-3-5-15(13)16/h3-6,12,14H,2,7-11H2,1H3,(H2,19,20,23).
What are the key properties of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea?
1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea has a molecular weight of 345.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(1-propanoylpyrrolidin-3-yl)urea is sourced from PubChem (CID 71969146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).