1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea

C18H20FN3O2S2 — CID 47051092

IUPAC1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea
SMILESO=C(NCCSCc1cccs1)Nc1cc(N2CCCC2=O)ccc1F
InChIInChI=1S/C18H20FN3O2S2/c19-15-6-5-13(22-8-1-4-17(22)23)11-16(15)21-18(24)20-7-10-25-12-14-3-2-9-26-14/h2-3,5-6,9,11H,1,4,7-8,10,12H2,(H2,20,21,24)
InChIKeyULHLSIIDEUKIDC-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.07
Rot. Bonds7

About 1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea

1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea (PubChem CID 47051092) has the molecular formula C18H20FN3O2S2 and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea
PubChem CID47051092
Molecular FormulaC18H20FN3O2S2
Molecular Weight393.51 g/mol
Exact Mass393.10
IUPAC Name1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea
SMILESO=C(NCCSCc1cccs1)Nc1cc(N2CCCC2=O)ccc1F
InChIInChI=1S/C18H20FN3O2S2/c19-15-6-5-13(22-8-1-4-17(22)23)11-16(15)21-18(24)20-7-10-25-12-14-3-2-9-26-14/h2-3,5-6,9,11H,1,4,7-8,10,12H2,(H2,20,21,24)
InChIKeyULHLSIIDEUKIDC-UHFFFAOYSA-N
XLogP4.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.07
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

[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8950995
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728842
1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 72845040
4-(2-oxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 2439556
3-(2-oxopyrrolidin-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 3244167
3-[[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]carbamoylamino]propanoic acid
CID 122075641
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 9490231
1-[4-(thiophen-2-ylmethylamino)phenyl]pyrrolidin-2-one
CID 43229073
2,5-dichloro-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]benzamide
CID 46819854
2-fluoro-5-(2-oxopyrrolidin-1-yl)-N-(1-thiophen-2-ylpiperidin-4-yl)benzamide
CID 126785518
N'-(2,5-difluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679468
1-(4-chlorophenyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]cyclopropane-1-carboxamide
CID 24548909

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea?
The IUPAC name of 1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea (CID 47051092) is 1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea is O=C(NCCSCc1cccs1)Nc1cc(N2CCCC2=O)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea?
The InChIKey is ULHLSIIDEUKIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S2/c19-15-6-5-13(22-8-1-4-17(22)23)11-16(15)21-18(24)20-7-10-25-12-14-3-2-9-26-14/h2-3,5-6,9,11H,1,4,7-8,10,12H2,(H2,20,21,24).
What are the key properties of 1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea?
1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea has a molecular weight of 393.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(thiophen-2-ylmethylsulfanyl)ethyl]urea is sourced from PubChem (CID 47051092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).