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

C17H17NOS — CID 33025180

IUPAC(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
SMILESCC[C@H](C)C(=O)Nc1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C17H17NOS/c1-3-13(2)17(19)18-15-7-4-6-14(12-15)9-10-16-8-5-11-20-16/h4-8,11-13H,3H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyJRSNRSYSNVHWES-ZDUSSCGKSA-N
MW283.40 g/mol
LogP4.13
Rot. Bonds3

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

(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide (PubChem CID 33025180) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is (2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
PubChem CID33025180
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
SMILESCC[C@H](C)C(=O)Nc1cccc(C#Cc2cccs2)c1
InChIInChI=1S/C17H17NOS/c1-3-13(2)17(19)18-15-7-4-6-14(12-15)9-10-16-8-5-11-20-16/h4-8,11-13H,3H2,1-2H3,(H,18,19)/t13-/m0/s1
InChIKeyJRSNRSYSNVHWES-ZDUSSCGKSA-N
XLogP4.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide
CID 46536057
N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30395696
3-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]thiophene-2-carboxamide
CID 30694090
4-acetamido-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594161
N-[3-[[(2S)-2-methylbutanoyl]amino]phenyl]thiophene-2-carboxamide
CID 7268815
4-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzene-1,4-dicarboxamide
CID 35230362
2-(2-fluorophenyl)sulfanyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]acetamide
CID 30769927
3-(diethylsulfamoyl)-N-[3-(2-thiophen-2-ylethynyl)phenyl]benzamide
CID 30594167
N-[2-oxo-2-[3-(2-thiophen-2-ylethynyl)anilino]ethyl]-2-phenylacetamide
CID 35230081
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 (2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide?
The IUPAC name of (2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide (CID 33025180) is (2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide is CC[C@H](C)C(=O)Nc1cccc(C#Cc2cccs2)c1.
What is the InChIKey of (2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide?
The InChIKey is JRSNRSYSNVHWES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17NOS/c1-3-13(2)17(19)18-15-7-4-6-14(12-15)9-10-16-8-5-11-20-16/h4-8,11-13H,3H2,1-2H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide?
(2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide has a molecular weight of 283.40 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-[3-(2-thiophen-2-ylethynyl)phenyl]butanamide is sourced from PubChem (CID 33025180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).