2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide

C19H18N2O3S — CID 3137675

IUPAC2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
SMILESCSCCC(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O3S/c1-25-12-11-16(17(22)20-13-7-3-2-4-8-13)21-18(23)14-9-5-6-10-15(14)19(21)24/h2-10,16H,11-12H2,1H3,(H,20,22)
InChIKeyPSYRZYTVYWRSSM-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.04
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide

2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide (PubChem CID 3137675) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
PubChem CID3137675
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
SMILESCSCCC(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18N2O3S/c1-25-12-11-16(17(22)20-13-7-3-2-4-8-13)21-18(23)14-9-5-6-10-15(14)19(21)24/h2-10,16H,11-12H2,1H3,(H,20,22)
InChIKeyPSYRZYTVYWRSSM-UHFFFAOYSA-N
XLogP3.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.04
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

4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248
(2S)-N-[4-[(2S)-butan-2-yl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7993629
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7993148
3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]-N-methylbenzamide
CID 9451739
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666838
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-pentan-3-ylbutanamide
CID 2666840
propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 18208621
(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2380507
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7920772

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide (CID 3137675) is 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide is CSCCC(C(=O)Nc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide?
The InChIKey is PSYRZYTVYWRSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-25-12-11-16(17(22)20-13-7-3-2-4-8-13)21-18(23)14-9-5-6-10-15(14)19(21)24/h2-10,16H,11-12H2,1H3,(H,20,22).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide?
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide has a molecular weight of 354.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide is sourced from PubChem (CID 3137675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).