3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide

C14H19N2O4PS — CID 23526541

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide
SMILESCC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C14H19N2O4PS/c1-10(14(20)21-22)4-2-3-8-15-11(17)7-9-16-12(18)5-6-13(16)19/h5-6,10H,2-4,7-9H2,1H3,(H,15,17)
InChIKeyLBPIOEPCQRKYDW-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.16
Rot. Bonds10

About 3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide

3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide (PubChem CID 23526541) has the molecular formula C14H19N2O4PS and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide
PubChem CID23526541
Molecular FormulaC14H19N2O4PS
Molecular Weight342.36 g/mol
Exact Mass342.08
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide
SMILESCC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S
InChIInChI=1S/C14H19N2O4PS/c1-10(14(20)21-22)4-2-3-8-15-11(17)7-9-16-12(18)5-6-13(16)19/h5-6,10H,2-4,7-9H2,1H3,(H,15,17)
InChIKeyLBPIOEPCQRKYDW-UHFFFAOYSA-N
XLogP1.16
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide (CID 23526541) is 3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide is CC(CCCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)P=S.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide?
The InChIKey is LBPIOEPCQRKYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O4PS/c1-10(14(20)21-22)4-2-3-8-15-11(17)7-9-16-12(18)5-6-13(16)19/h5-6,10H,2-4,7-9H2,1H3,(H,15,17).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide has a molecular weight of 342.36 g/mol, XLogP of 1.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-(5-methyl-6-oxo-6-thiophosphorosohexyl)propanamide is sourced from PubChem (CID 23526541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).