N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide

C12H17NO4S — CID 108796357

IUPACN-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOC(CNC(=O)CCC(=O)c1cccs1)OC
InChIInChI=1S/C12H17NO4S/c1-16-12(17-2)8-13-11(15)6-5-9(14)10-4-3-7-18-10/h3-4,7,12H,5-6,8H2,1-2H3,(H,13,15)
InChIKeyYNMURYZFPQGAKQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.45
Rot. Bonds8

About N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide

N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 108796357) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID108796357
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC NameN-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCOC(CNC(=O)CCC(=O)c1cccs1)OC
InChIInChI=1S/C12H17NO4S/c1-16-12(17-2)8-13-11(15)6-5-9(14)10-4-3-7-18-10/h3-4,7,12H,5-6,8H2,1-2H3,(H,13,15)
InChIKeyYNMURYZFPQGAKQ-UHFFFAOYSA-N
XLogP1.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
N-(2-methylpropyl)-5-oxo-5-thiophen-2-ylpentanamide
CID 110298004
N-[2-(diethylamino)-2-phenylethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 18167087
N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108807760
4-methoxy-1-thiophen-2-ylpentan-1-one
CID 105081586
N-(3-aminopropyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796400
N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9104484
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
N-[2-(diethylamino)propyl]-5-oxo-5-thiophen-2-ylpentanamide
CID 110301508
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 43001530
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 46525247

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide (CID 108796357) is N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide is COC(CNC(=O)CCC(=O)c1cccs1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is YNMURYZFPQGAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-16-12(17-2)8-13-11(15)6-5-9(14)10-4-3-7-18-10/h3-4,7,12H,5-6,8H2,1-2H3,(H,13,15).
What are the key properties of N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide?
N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 271.34 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 108796357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).