(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide

C21H20N2O3S — CID 9141965

IUPAC(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide
SMILESCSC[C@H](C(=O)Nc1ccc2c(c1)CCC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O3S/c1-27-12-18(23-20(25)16-7-2-3-8-17(16)21(23)26)19(24)22-15-10-9-13-5-4-6-14(13)11-15/h2-3,7-11,18H,4-6,12H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyONCNMHNYULCRJN-GOSISDBHSA-N
MW380.47 g/mol
LogP3.14
Rot. Bonds5

About (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide

(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide (PubChem CID 9141965) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide
PubChem CID9141965
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide
SMILESCSC[C@H](C(=O)Nc1ccc2c(c1)CCC2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O3S/c1-27-12-18(23-20(25)16-7-2-3-8-17(16)21(23)26)19(24)22-15-10-9-13-5-4-6-14(13)11-15/h2-3,7-11,18H,4-6,12H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyONCNMHNYULCRJN-GOSISDBHSA-N
XLogP3.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.14
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

(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7920772
N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 2634511
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
(2R)-2-amino-N-(2,3-dihydro-1H-inden-5-yl)-4-methylsulfanylbutanamide
CID 104906781
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2925840
N-(3-chloro-4-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 4804189
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7914320
4-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanoyl]amino]benzoic acid
CID 41094779
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-naphthalen-2-ylpentanamide
CID 4070544
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
2-amino-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 24704164

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide (CID 9141965) is (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide is CSC[C@H](C(=O)Nc1ccc2c(c1)CCC2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide?
The InChIKey is ONCNMHNYULCRJN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-27-12-18(23-20(25)16-7-2-3-8-17(16)21(23)26)19(24)22-15-10-9-13-5-4-6-14(13)11-15/h2-3,7-11,18H,4-6,12H2,1H3,(H,22,24)/t18-/m1/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide?
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide has a molecular weight of 380.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropanamide is sourced from PubChem (CID 9141965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).