N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide

C18H20N2O3S — CID 2440618

IUPACN-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C18H20N2O3S/c1-12-5-3-6-13(2)18(12)20-17(23)11-19-16(22)9-8-14(21)15-7-4-10-24-15/h3-7,10H,8-9,11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyYWLNMAANAKPUCW-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.08
Rot. Bonds7

About N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 2440618) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID2440618
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C18H20N2O3S/c1-12-5-3-6-13(2)18(12)20-17(23)11-19-16(22)9-8-14(21)15-7-4-10-24-15/h3-7,10H,8-9,11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyYWLNMAANAKPUCW-UHFFFAOYSA-N
XLogP3.08
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide (CID 2440618) is N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide is Cc1cccc(C)c1NC(=O)CNC(=O)CCC(=O)c1cccs1.
What is the InChIKey of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is YWLNMAANAKPUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-5-3-6-13(2)18(12)20-17(23)11-19-16(22)9-8-14(21)15-7-4-10-24-15/h3-7,10H,8-9,11H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide?
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 344.44 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylanilino)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 2440618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).