1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea

C18H20N2O3S — CID 99108067

IUPAC1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
SMILESC[C@@H](NC(=O)Nc1cccc([S@@](C)=O)c1)[C@@H]1COc2ccccc21
InChIInChI=1S/C18H20N2O3S/c1-12(16-11-23-17-9-4-3-8-15(16)17)19-18(21)20-13-6-5-7-14(10-13)24(2)22/h3-10,12,16H,11H2,1-2H3,(H2,19,20,21)/t12-,16+,24-/m1/s1
InChIKeyHDORBZNNOHAPJU-ITNVVUHYSA-N
MW344.44 g/mol
LogP3.11
Rot. Bonds4

About 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea

1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea (PubChem CID 99108067) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
PubChem CID99108067
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
SMILESC[C@@H](NC(=O)Nc1cccc([S@@](C)=O)c1)[C@@H]1COc2ccccc21
InChIInChI=1S/C18H20N2O3S/c1-12(16-11-23-17-9-4-3-8-15(16)17)19-18(21)20-13-6-5-7-14(10-13)24(2)22/h3-10,12,16H,11H2,1-2H3,(H2,19,20,21)/t12-,16+,24-/m1/s1
InChIKeyHDORBZNNOHAPJU-ITNVVUHYSA-N
XLogP3.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea with MolForge

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Related Compounds

1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-(1,3-oxazol-2-yl)phenyl]urea
CID 97086301
1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea
CID 97242514
1-[(1R)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea
CID 97326853
1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea
CID 97326852
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[4-(triazol-1-yl)phenyl]urea
CID 75389119
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 109399087
(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine
CID 124777899
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(3-ethyl-1-methylpyrazol-5-yl)urea
CID 71967567
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 91650517
1-(3-cyclobutyl-1-methylpyrazol-5-yl)-3-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea
CID 97326898
1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]urea
CID 99793967
1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]urea
CID 99856348

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea?
The IUPAC name of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea (CID 99108067) is 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea.
What is the SMILES notation for 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea?
The canonical SMILES for 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea is C[C@@H](NC(=O)Nc1cccc([S@@](C)=O)c1)[C@@H]1COc2ccccc21.
What is the InChIKey of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea?
The InChIKey is HDORBZNNOHAPJU-ITNVVUHYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12(16-11-23-17-9-4-3-8-15(16)17)19-18(21)20-13-6-5-7-14(10-13)24(2)22/h3-10,12,16H,11H2,1-2H3,(H2,19,20,21)/t12-,16+,24-/m1/s1.
What are the key properties of 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea?
1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea has a molecular weight of 344.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea is sourced from PubChem (CID 99108067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).