3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide

C23H20N2O3S — CID 8854781

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide
SMILESCc1ccc([C@H](NC(=O)CCN2C(=O)c3ccccc3C2=O)c2cccs2)cc1
InChIInChI=1S/C23H20N2O3S/c1-15-8-10-16(11-9-15)21(19-7-4-14-29-19)24-20(26)12-13-25-22(27)17-5-2-3-6-18(17)23(25)28/h2-11,14,21H,12-13H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeySZEXNZBVDZOQAR-NRFANRHFSA-N
MW404.49 g/mol
LogP3.95
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide

3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide (PubChem CID 8854781) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide
PubChem CID8854781
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide
SMILESCc1ccc([C@H](NC(=O)CCN2C(=O)c3ccccc3C2=O)c2cccs2)cc1
InChIInChI=1S/C23H20N2O3S/c1-15-8-10-16(11-9-15)21(19-7-4-14-29-19)24-20(26)12-13-25-22(27)17-5-2-3-6-18(17)23(25)28/h2-11,14,21H,12-13H2,1H3,(H,24,26)/t21-/m0/s1
InChIKeySZEXNZBVDZOQAR-NRFANRHFSA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-[(R)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797989
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 8797996
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 51534434
2-[2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]ethyl]isoindole-1,3-dione
CID 8866970
3-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)-phenylmethyl]propanamide
CID 55583655
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8504380
3-(2-methoxyphenyl)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]propanamide
CID 24613748
N-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 99945826
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 46824366
2-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 1312829
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 55661677
[(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 8504381

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide (CID 8854781) is 3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide is Cc1ccc([C@H](NC(=O)CCN2C(=O)c3ccccc3C2=O)c2cccs2)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide?
The InChIKey is SZEXNZBVDZOQAR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-15-8-10-16(11-9-15)21(19-7-4-14-29-19)24-20(26)12-13-25-22(27)17-5-2-3-6-18(17)23(25)28/h2-11,14,21H,12-13H2,1H3,(H,24,26)/t21-/m0/s1.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide has a molecular weight of 404.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]propanamide is sourced from PubChem (CID 8854781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).