4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide

C14H14N2O4S — CID 154689661

IUPAC4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cccc(S)c2C1=O
InChIInChI=1S/C14H14N2O4S/c1-15-11(18)6-5-8(7-17)16-13(19)9-3-2-4-10(21)12(9)14(16)20/h2-4,7-8,21H,5-6H2,1H3,(H,15,18)
InChIKeyWVUFXZDEJGCQSC-UHFFFAOYSA-N
MW306.34 g/mol
LogP0.67
Rot. Bonds5

About 4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide

4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide (PubChem CID 154689661) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
PubChem CID154689661
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2cccc(S)c2C1=O
InChIInChI=1S/C14H14N2O4S/c1-15-11(18)6-5-8(7-17)16-13(19)9-3-2-4-10(21)12(9)14(16)20/h2-4,7-8,21H,5-6H2,1H3,(H,15,18)
InChIKeyWVUFXZDEJGCQSC-UHFFFAOYSA-N
XLogP0.67
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-hydroxy-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 155715420
ethane;4-[4-(ethylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 171627716
N-methyl-4-(4-methyl-1,3-dioxoisoindol-2-yl)-5-oxopentanamide;1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propane
CID 154659354
4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 166921461
tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate
CID 167164151
4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 155752229
tert-butyl 4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]oxypiperidine-1-carboxylate
CID 170701570
4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde
CID 145256247
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
N-formyl-4-(4-hydroxy-1,3-dioxoisoindol-2-yl)pentanamide
CID 170244907
1-[[4-[6-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]hexylamino]phenyl]methyl]indole-6-carboxamide
CID 170703843
(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
CID 101025867

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide?
The IUPAC name of 4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide (CID 154689661) is 4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1C(=O)c2cccc(S)c2C1=O.
What is the InChIKey of 4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide?
The InChIKey is WVUFXZDEJGCQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-15-11(18)6-5-8(7-17)16-13(19)9-3-2-4-10(21)12(9)14(16)20/h2-4,7-8,21H,5-6H2,1H3,(H,15,18).
What are the key properties of 4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide?
4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide has a molecular weight of 306.34 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide is sourced from PubChem (CID 154689661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).