1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea

C17H17FN2O3S — CID 86792082

IUPAC1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(F)c1)NC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H17FN2O3S/c18-13-5-3-4-12(10-13)8-9-19-17(21)20-15-11-24(22,23)16-7-2-1-6-14(15)16/h1-7,10,15H,8-9,11H2,(H2,19,20,21)
InChIKeyFMGQPTZZTPFJDZ-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.20
Rot. Bonds4

About 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea

1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea (PubChem CID 86792082) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
PubChem CID86792082
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1cccc(F)c1)NC1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H17FN2O3S/c18-13-5-3-4-12(10-13)8-9-19-17(21)20-15-11-24(22,23)16-7-2-1-6-14(15)16/h1-7,10,15H,8-9,11H2,(H2,19,20,21)
InChIKeyFMGQPTZZTPFJDZ-UHFFFAOYSA-N
XLogP2.20
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea with MolForge

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 94017685
1-[2-(3-fluorophenyl)ethyl]-3-[(2R,4R)-2-phenyloxan-4-yl]urea
CID 99717246
1-[2-(3-fluorophenyl)ethyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630412
1-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)urea
CID 47172429
N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157335
2-(3-fluorophenyl)ethylcarbamothioic S-acid
CID 115170336
1-[(E)-2-cyclopentylethenyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 108911960
1-(2,4-difluorophenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 46647390
1-[2-(3-fluorophenyl)ethyl]-3-(2-methylsulfonylethyl)urea
CID 47481358
1-(1-tert-butyl-5-oxopyrrolidin-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 108876341
3,4-bis[2-(3-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961367
1-[2-(3-fluorophenyl)ethyl]-3-(1-phenylethyl)urea
CID 108901143

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea (CID 86792082) is 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea is O=C(NCCc1cccc(F)c1)NC1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
The InChIKey is FMGQPTZZTPFJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c18-13-5-3-4-12(10-13)8-9-19-17(21)20-15-11-24(22,23)16-7-2-1-6-14(15)16/h1-7,10,15H,8-9,11H2,(H2,19,20,21).
What are the key properties of 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea?
1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea has a molecular weight of 348.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-3-[2-(3-fluorophenyl)ethyl]urea is sourced from PubChem (CID 86792082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).