(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide

C20H20N2O4S — CID 2599495

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1ccccc1NC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O4S/c1-26-17-10-6-5-9-15(17)21-18(23)16(11-12-27-2)22-19(24)13-7-3-4-8-14(13)20(22)25/h3-10,16H,11-12H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyDWRRFFKEQROHCC-INIZCTEOSA-N
MW384.46 g/mol
LogP3.05
Rot. Bonds7

About (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide (PubChem CID 2599495) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
PubChem CID2599495
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1ccccc1NC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O4S/c1-26-17-10-6-5-9-15(17)21-18(23)16(11-12-27-2)22-19(24)13-7-3-4-8-14(13)20(22)25/h3-10,16H,11-12H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyDWRRFFKEQROHCC-INIZCTEOSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfonylbutanamide
CID 7027630
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylpentanamide
CID 8714159
(2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 27761795
(2R)-N-(2,5-difluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2711432
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-(2-piperidin-1-ylphenyl)butanamide
CID 2397067
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 2787226
(2R)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 8502417
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-chloro-3-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 41094793
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzamide
CID 7926430
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 9454248

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide (CID 2599495) is (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide is COc1ccccc1NC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide?
The InChIKey is DWRRFFKEQROHCC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-26-17-10-6-5-9-15(17)21-18(23)16(11-12-27-2)22-19(24)13-7-3-4-8-14(13)20(22)25/h3-10,16H,11-12H2,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide has a molecular weight of 384.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 2599495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).