3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide

C9H10N2O3S2 — CID 58932752

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide
SMILESCC1(NC(=O)CCN2C(=O)C=CC2=O)SS1
InChIInChI=1S/C9H10N2O3S2/c1-9(15-16-9)10-6(12)4-5-11-7(13)2-3-8(11)14/h2-3H,4-5H2,1H3,(H,10,12)
InChIKeyRVYFORAAMMCQDQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.49
Rot. Bonds4

About 3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide

3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide (PubChem CID 58932752) has the molecular formula C9H10N2O3S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide
PubChem CID58932752
Molecular FormulaC9H10N2O3S2
Molecular Weight258.32 g/mol
Exact Mass258.01
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide
SMILESCC1(NC(=O)CCN2C(=O)C=CC2=O)SS1
InChIInChI=1S/C9H10N2O3S2/c1-9(15-16-9)10-6(12)4-5-11-7(13)2-3-8(11)14/h2-3H,4-5H2,1H3,(H,10,12)
InChIKeyRVYFORAAMMCQDQ-UHFFFAOYSA-N
XLogP0.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide (CID 58932752) is 3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide is CC1(NC(=O)CCN2C(=O)C=CC2=O)SS1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide?
The InChIKey is RVYFORAAMMCQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S2/c1-9(15-16-9)10-6(12)4-5-11-7(13)2-3-8(11)14/h2-3H,4-5H2,1H3,(H,10,12).
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-(3-methyldithiiran-3-yl)propanamide has a molecular weight of 258.32 g/mol, XLogP of 0.49, 4 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-(3-methyldithiiran-3-yl)propanamide is sourced from PubChem (CID 58932752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).