2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide

C19H20N2O2S — CID 46536057

IUPAC2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
SMILESCC(=O)NC(C(=O)Nc1cccc(C#Cc2cccs2)c1)C(C)C
InChIInChI=1S/C19H20N2O2S/c1-13(2)18(20-14(3)22)19(23)21-16-7-4-6-15(12-16)9-10-17-8-5-11-24-17/h4-8,11-13,18H,1-3H3,(H,20,22)(H,21,23)
InChIKeyJTNVTKZSFDTOKZ-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.25
Rot. Bonds4

About 2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide

2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide (PubChem CID 46536057) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide.

Molecular Properties

Compound Name2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
PubChem CID46536057
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
SMILESCC(=O)NC(C(=O)Nc1cccc(C#Cc2cccs2)c1)C(C)C
InChIInChI=1S/C19H20N2O2S/c1-13(2)18(20-14(3)22)19(23)21-16-7-4-6-15(12-16)9-10-17-8-5-11-24-17/h4-8,11-13,18H,1-3H3,(H,20,22)(H,21,23)
InChIKeyJTNVTKZSFDTOKZ-UHFFFAOYSA-N
XLogP3.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 33025180
4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594161
N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30395696
2-acetamido-N-(3-acetylphenyl)-3-methylbutanamide
CID 17424287
3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30694090
4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
CID 35230362
N-[2-oxo-2-[3-(2-thiophen-2-ylethynyl)anilino]ethyl]-2-phenylacetamide
CID 35230081
methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate
CID 40880276
3-[(2-acetamido-3-methylbutanoyl)amino]-N,N-dimethylbenzamide
CID 46517429
1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea
CID 47050855
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 43050066
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[3-(2-thiophen-2-ylethynyl)phenyl]propanamide
CID 42939238

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide?
The IUPAC name of 2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide (CID 46536057) is 2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide.
What is the SMILES notation for 2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide?
The canonical SMILES for 2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide is CC(=O)NC(C(=O)Nc1cccc(C#Cc2cccs2)c1)C(C)C.
What is the InChIKey of 2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide?
The InChIKey is JTNVTKZSFDTOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-13(2)18(20-14(3)22)19(23)21-16-7-4-6-15(12-16)9-10-17-8-5-11-24-17/h4-8,11-13,18H,1-3H3,(H,20,22)(H,21,23).
What are the key properties of 2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide?
2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide has a molecular weight of 340.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide is sourced from PubChem (CID 46536057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).