(3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide

C23H22N2O3S — CID 92690878

IUPAC(3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCc2cccs2)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C23H22N2O3S/c1-28-18-10-8-16(9-11-18)21(13-22(26)24-14-19-6-4-12-29-19)25-15-17-5-2-3-7-20(17)23(25)27/h2-12,21H,13-15H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeyKZQSSCLBUIYCIH-NRFANRHFSA-N
MW406.51 g/mol
LogP4.16
Rot. Bonds7

About (3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide

(3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 92690878) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is (3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID92690878
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name(3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)NCc2cccs2)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C23H22N2O3S/c1-28-18-10-8-16(9-11-18)21(13-22(26)24-14-19-6-4-12-29-19)25-15-17-5-2-3-7-20(17)23(25)27/h2-12,21H,13-15H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeyKZQSSCLBUIYCIH-NRFANRHFSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277908
2-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetic acid
CID 69217122
N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277875
N-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277871
methyl 4-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]benzoate
CID 46277925
(3S)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690856
3-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 20905682
N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277902
(3S)-3-(3-oxo-1H-isoindol-2-yl)-N-(pyridin-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691128
(3S)-3-(4-methoxyphenyl)-N-(4-nitrophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706304
2-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46277897
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)pentanamide
CID 92688715

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of (3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 92690878) is (3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for (3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for (3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide is COc1ccc([C@H](CC(=O)NCc2cccs2)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of (3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is KZQSSCLBUIYCIH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-28-18-10-8-16(9-11-18)21(13-22(26)24-14-19-6-4-12-29-19)25-15-17-5-2-3-7-20(17)23(25)27/h2-12,21H,13-15H2,1H3,(H,24,26)/t21-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide?
(3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 406.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 92690878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).