(3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one

C21H16FNO3S — CID 102494369

IUPAC(3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one
SMILESO=C(c1cccs1)[C@@H](F)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H16FNO3S/c22-19(18(24)17-11-6-12-27-17)21(26)15-9-4-5-10-16(15)23(20(21)25)13-14-7-2-1-3-8-14/h1-12,19,26H,13H2/t19-,21-/m1/s1
InChIKeyIMNUAIIQJUFPQO-TZIWHRDSSA-N
MW381.43 g/mol
LogP3.70
Rot. Bonds5

About (3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one

(3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one (PubChem CID 102494369) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one
PubChem CID102494369
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC Name(3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one
SMILESO=C(c1cccs1)[C@@H](F)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C21H16FNO3S/c22-19(18(24)17-11-6-12-27-17)21(26)15-9-4-5-10-16(15)23(20(21)25)13-14-7-2-1-3-8-14/h1-12,19,26H,13H2/t19-,21-/m1/s1
InChIKeyIMNUAIIQJUFPQO-TZIWHRDSSA-N
XLogP3.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one with MolForge

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Related Compounds

1-[(4-Chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
CID 2915811
3-Hydroxy-3-phenacyl-1-prop-2-enylindol-2-one
CID 651977
3-hydroxy-1-methyl-3-[2-oxo-2-(thiophen-2-yl)ethyl]-1,3-dihydro-2H-indol-2-one
CID 2877111
3-hydroxy-5-iodo-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one
CID 2923233
5-ethyl-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one
CID 2924457
1-(4-Chlorobenzyl)-3-hydroxy-3-(2-methyl-1-oxo-1-(thiophen-2-yl)propan-2-yl)indolin-2-one
CID 24816161
3-[2-(4-Fluorophenyl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2908629
1-(2-fluorobenzyl)-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one
CID 3839147
7-ethyl-3-hydroxy-3-[2-oxo-2-(2-thienyl)ethyl]-1,3-dihydro-2H-indol-2-one
CID 2944189
3-hydroxy-4,6-dimethyl-3-(2-oxo-2-thiophen-2-ylethyl)-1H-indol-2-one
CID 2950920
3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1H-indol-2-one
CID 2957471
3-hydroxy-5-methyl-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1H-indol-2-one
CID 3596901

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one?
The IUPAC name of (3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one (CID 102494369) is (3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one is O=C(c1cccs1)[C@@H](F)[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one?
The InChIKey is IMNUAIIQJUFPQO-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H16FNO3S/c22-19(18(24)17-11-6-12-27-17)21(26)15-9-4-5-10-16(15)23(20(21)25)13-14-7-2-1-3-8-14/h1-12,19,26H,13H2/t19-,21-/m1/s1.
What are the key properties of (3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one?
(3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one has a molecular weight of 381.43 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[(1S)-1-fluoro-2-oxo-2-thiophen-2-ylethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 102494369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).