dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate

C24H20N2O6S — CID 10939541

IUPACdimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate
SMILESCOC(=O)C(C[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O)Sc1cccc2cccnc12
InChIInChI=1S/C24H20N2O6S/c1-31-23(29)17(26-21(27)15-9-3-4-10-16(15)22(26)28)13-19(24(30)32-2)33-18-11-5-7-14-8-6-12-25-20(14)18/h3-12,17,19H,13H2,1-2H3/t17-,19?/m0/s1
InChIKeyKBTOVYYWHPFIBV-KKFHFHRHSA-N
MW464.50 g/mol
LogP3.10
Rot. Bonds7

About dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate

dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate (PubChem CID 10939541) has the molecular formula C24H20N2O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate
PubChem CID10939541
Molecular FormulaC24H20N2O6S
Molecular Weight464.50 g/mol
Exact Mass464.10
IUPAC Namedimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate
SMILESCOC(=O)C(C[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O)Sc1cccc2cccnc12
InChIInChI=1S/C24H20N2O6S/c1-31-23(29)17(26-21(27)15-9-3-4-10-16(15)22(26)28)13-19(24(30)32-2)33-18-11-5-7-14-8-6-12-25-20(14)18/h3-12,17,19H,13H2,1-2H3/t17-,19?/m0/s1
InChIKeyKBTOVYYWHPFIBV-KKFHFHRHSA-N
XLogP3.10
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2R)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylsulfanylpropanoate
CID 10588807
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-quinolin-8-ylpentanamide
CID 102253770
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfinyl-N-quinolin-8-ylbutanamide
CID 134160206
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-quinolin-8-ylpentanamide
CID 11846431
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
[(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

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate?
The IUPAC name of dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate (CID 10939541) is dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate.
What is the SMILES notation for dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate?
The canonical SMILES for dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate is COC(=O)C(C[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O)Sc1cccc2cccnc12.
What is the InChIKey of dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate?
The InChIKey is KBTOVYYWHPFIBV-KKFHFHRHSA-N. The full InChI is InChI=1S/C24H20N2O6S/c1-31-23(29)17(26-21(27)15-9-3-4-10-16(15)22(26)28)13-19(24(30)32-2)33-18-11-5-7-14-8-6-12-25-20(14)18/h3-12,17,19H,13H2,1-2H3/t17-,19?/m0/s1.
What are the key properties of dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate?
dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate has a molecular weight of 464.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-quinolin-8-ylsulfanylpentanedioate is sourced from PubChem (CID 10939541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).