1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea

C20H21N3O2S — CID 47050855

IUPAC1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea
SMILESCC(CN1CCCC1=O)NC(=O)Nc1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C20H21N3O2S/c1-15(14-23-11-3-8-19(23)24)21-20(25)22-17-6-2-5-16(13-17)9-10-18-7-4-12-26-18/h2,4-7,12-13,15H,3,8,11,14H2,1H3,(H2,21,22,25)
InChIKeyKGATUEBUZSXFFH-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.28
Rot. Bonds4

About 1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea

1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea (PubChem CID 47050855) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea
PubChem CID47050855
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea
SMILESCC(CN1CCCC1=O)NC(=O)Nc1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C20H21N3O2S/c1-15(14-23-11-3-8-19(23)24)21-20(25)22-17-6-2-5-16(13-17)9-10-18-7-4-12-26-18/h2,4-7,12-13,15H,3,8,11,14H2,1H3,(H2,21,22,25)
InChIKeyKGATUEBUZSXFFH-UHFFFAOYSA-N
XLogP3.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]thiophene-2-carboxamide
CID 61062526
(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 33025180
1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 95152001
1-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 94174304
1-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-phenylethoxy)phenyl]urea
CID 52512018
2-amino-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-2-thiophen-2-ylacetamide
CID 115286494
1-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 95283473
2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 46536057
1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 94795334
N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30395696
1-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 95314566
1-[(2R)-heptan-2-yl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 94784827

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea?
The IUPAC name of 1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea (CID 47050855) is 1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea.
What is the SMILES notation for 1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea?
The canonical SMILES for 1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea is CC(CN1CCCC1=O)NC(=O)Nc1cccc(C#Cc2cccs2)c1.
What is the InChIKey of 1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea?
The InChIKey is KGATUEBUZSXFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-15(14-23-11-3-8-19(23)24)21-20(25)22-17-6-2-5-16(13-17)9-10-18-7-4-12-26-18/h2,4-7,12-13,15H,3,8,11,14H2,1H3,(H2,21,22,25).
What are the key properties of 1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea?
1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea has a molecular weight of 367.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea is sourced from PubChem (CID 47050855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).