4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide

C12H20N2O3S — CID 58493165

IUPAC4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide
SMILESCCCNC(=O)CCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H20N2O3S/c1-3-6-13-10(15)5-4-7-14-11(16)8-9(18-2)12(14)17/h9H,3-8H2,1-2H3,(H,13,15)
InChIKeyBQRBOJMPPKCDAV-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.78
Rot. Bonds7

About 4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide

4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide (PubChem CID 58493165) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide.

Molecular Properties

Compound Name4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide
PubChem CID58493165
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide
SMILESCCCNC(=O)CCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C12H20N2O3S/c1-3-6-13-10(15)5-4-7-14-11(16)8-9(18-2)12(14)17/h9H,3-8H2,1-2H3,(H,13,15)
InChIKeyBQRBOJMPPKCDAV-UHFFFAOYSA-N
XLogP0.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide?
The IUPAC name of 4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide (CID 58493165) is 4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide.
What is the SMILES notation for 4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide?
The canonical SMILES for 4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide is CCCNC(=O)CCCN1C(=O)CC(SC)C1=O.
What is the InChIKey of 4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide?
The InChIKey is BQRBOJMPPKCDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-6-13-10(15)5-4-7-14-11(16)8-9(18-2)12(14)17/h9H,3-8H2,1-2H3,(H,13,15).
What are the key properties of 4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide?
4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide has a molecular weight of 272.37 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-propylbutanamide is sourced from PubChem (CID 58493165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).