ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen

C15H30N2O3S — CID 157026945

IUPACethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen
SMILESCC.CC.CC1=CC(=O)N(CCC(=O)NCC(C)S)C1=O.[H][H]
InChIInChI=1S/C11H16N2O3S.2C2H6.H2/c1-7-5-10(15)13(11(7)16)4-3-9(14)12-6-8(2)17;2*1-2;/h5,8,17H,3-4,6H2,1-2H3,(H,12,14);2*1-2H3;1H
InChIKeySZRUDIIPUSAGCU-UHFFFAOYSA-N
MW318.48 g/mol
LogP2.42
Rot. Bonds5

About ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen

ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen (PubChem CID 157026945) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen.

Molecular Properties

Compound Nameethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen
PubChem CID157026945
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Nameethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen
SMILESCC.CC.CC1=CC(=O)N(CCC(=O)NCC(C)S)C1=O.[H][H]
InChIInChI=1S/C11H16N2O3S.2C2H6.H2/c1-7-5-10(15)13(11(7)16)4-3-9(14)12-6-8(2)17;2*1-2;/h5,8,17H,3-4,6H2,1-2H3,(H,12,14);2*1-2H3;1H
InChIKeySZRUDIIPUSAGCU-UHFFFAOYSA-N
XLogP2.42
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen?
The IUPAC name of ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen (CID 157026945) is ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen.
What is the SMILES notation for ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen?
The canonical SMILES for ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen is CC.CC.CC1=CC(=O)N(CCC(=O)NCC(C)S)C1=O.[H][H].
What is the InChIKey of ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen?
The InChIKey is SZRUDIIPUSAGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S.2C2H6.H2/c1-7-5-10(15)13(11(7)16)4-3-9(14)12-6-8(2)17;2*1-2;/h5,8,17H,3-4,6H2,1-2H3,(H,12,14);2*1-2H3;1H.
What are the key properties of ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen?
ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen has a molecular weight of 318.48 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(3-methyl-2,5-dioxopyrrol-1-yl)-N-(2-sulfanylpropyl)propanamide;molecular hydrogen is sourced from PubChem (CID 157026945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).