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

C14H14N2O4S — CID 166921461

IUPAC4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2ccc(S)cc2C1=O
InChIInChI=1S/C14H14N2O4S/c1-15-12(18)5-2-8(7-17)16-13(19)10-4-3-9(21)6-11(10)14(16)20/h3-4,6-8,21H,2,5H2,1H3,(H,15,18)
InChIKeyQCKICXCYRKYDQJ-UHFFFAOYSA-N
MW306.34 g/mol
LogP0.67
Rot. Bonds5

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

4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide (PubChem CID 166921461) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
PubChem CID166921461
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)N1C(=O)c2ccc(S)cc2C1=O
InChIInChI=1S/C14H14N2O4S/c1-15-12(18)5-2-8(7-17)16-13(19)10-4-3-9(21)6-11(10)14(16)20/h3-4,6-8,21H,2,5H2,1H3,(H,15,18)
InChIKeyQCKICXCYRKYDQJ-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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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide?
The IUPAC name of 4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide (CID 166921461) is 4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)N1C(=O)c2ccc(S)cc2C1=O.
What is the InChIKey of 4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide?
The InChIKey is QCKICXCYRKYDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-15-12(18)5-2-8(7-17)16-13(19)10-4-3-9(21)6-11(10)14(16)20/h3-4,6-8,21H,2,5H2,1H3,(H,15,18).
What are the key properties of 4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide?
4-(1,3-dioxo-5-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-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166921461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).