(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide

C22H19N3O4S — CID 134160206

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide
SMILESCS(=O)CC[C@@H](C(=O)Nc1cccc2cccnc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O4S/c1-30(29)13-11-18(25-21(27)15-8-2-3-9-16(15)22(25)28)20(26)24-17-10-4-6-14-7-5-12-23-19(14)17/h2-10,12,18H,11,13H2,1H3,(H,24,26)/t18-,30?/m0/s1
InChIKeyXMWWMIQMCLKHQO-RZQQEOIVSA-N
MW421.48 g/mol
LogP2.61
Rot. Bonds6

About (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide (PubChem CID 134160206) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide
PubChem CID134160206
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide
SMILESCS(=O)CC[C@@H](C(=O)Nc1cccc2cccnc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19N3O4S/c1-30(29)13-11-18(25-21(27)15-8-2-3-9-16(15)22(25)28)20(26)24-17-10-4-6-14-7-5-12-23-19(14)17/h2-10,12,18H,11,13H2,1H3,(H,24,26)/t18-,30?/m0/s1
InChIKeyXMWWMIQMCLKHQO-RZQQEOIVSA-N
XLogP2.61
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.61
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

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylpentanamide
CID 102253770
(2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylbutanamide
CID 134160194
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide
CID 11846431
[(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate
CID 135007607
[(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-1-oxo-1-(quinolin-8-ylamino)pentan-3-yl] acetate
CID 102253774
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanyl-N-quinolin-8-ylbutanamide
CID 124772166
(2R)-2-amino-N-quinolin-8-ylpentanamide
CID 103813268
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-naphthalen-1-yl-3-phenylpropanamide
CID 1342808
2-methyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 175900489
dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate
CID 10939541
(2S)-2-amino-3-methyl-N-quinolin-8-ylbutanamide
CID 22690765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide (CID 134160206) is (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide is CS(=O)CC[C@@H](C(=O)Nc1cccc2cccnc12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide?
The InChIKey is XMWWMIQMCLKHQO-RZQQEOIVSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-30(29)13-11-18(25-21(27)15-8-2-3-9-16(15)22(25)28)20(26)24-17-10-4-6-14-7-5-12-23-19(14)17/h2-10,12,18H,11,13H2,1H3,(H,24,26)/t18-,30?/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide has a molecular weight of 421.48 g/mol, XLogP of 2.61, 6 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)-4-methylsulfinyl-N-quinolin-8-ylbutanamide is sourced from PubChem (CID 134160206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).