N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide

C16H22N2O4S — CID 122246815

IUPACN-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide
SMILESCc1ccsc1CCC(=O)NCCOCCN1C(=O)CCC1=O
InChIInChI=1S/C16H22N2O4S/c1-12-6-11-23-13(12)2-3-14(19)17-7-9-22-10-8-18-15(20)4-5-16(18)21/h6,11H,2-5,7-10H2,1H3,(H,17,19)
InChIKeyQATRKOBIECMPEV-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.27
Rot. Bonds9

About N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide

N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide (PubChem CID 122246815) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide
PubChem CID122246815
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide
SMILESCc1ccsc1CCC(=O)NCCOCCN1C(=O)CCC1=O
InChIInChI=1S/C16H22N2O4S/c1-12-6-11-23-13(12)2-3-14(19)17-7-9-22-10-8-18-15(20)4-5-16(18)21/h6,11H,2-5,7-10H2,1H3,(H,17,19)
InChIKeyQATRKOBIECMPEV-UHFFFAOYSA-N
XLogP1.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide?
The IUPAC name of N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide (CID 122246815) is N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide.
What is the SMILES notation for N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide?
The canonical SMILES for N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide is Cc1ccsc1CCC(=O)NCCOCCN1C(=O)CCC1=O.
What is the InChIKey of N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide?
The InChIKey is QATRKOBIECMPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-12-6-11-23-13(12)2-3-14(19)17-7-9-22-10-8-18-15(20)4-5-16(18)21/h6,11H,2-5,7-10H2,1H3,(H,17,19).
What are the key properties of N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide?
N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide has a molecular weight of 338.43 g/mol, XLogP of 1.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]ethyl]-3-(3-methylthiophen-2-yl)propanamide is sourced from PubChem (CID 122246815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).