N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide

C18H19NO3S — CID 167746405

IUPACN-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
SMILESO=C(CC1C=CS(=O)(=O)C1)NCc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C18H19NO3S/c20-18(11-17-9-10-23(21,22)13-17)19-12-16-7-5-15(6-8-16)4-3-14-1-2-14/h5-10,14,17H,1-2,11-13H2,(H,19,20)
InChIKeyCATQXJYGZMUHRQ-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.01
Rot. Bonds4

About N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide

N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide (PubChem CID 167746405) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide.

Molecular Properties

Compound NameN-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
PubChem CID167746405
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
SMILESO=C(CC1C=CS(=O)(=O)C1)NCc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C18H19NO3S/c20-18(11-17-9-10-23(21,22)13-17)19-12-16-7-5-15(6-8-16)4-3-14-1-2-14/h5-10,14,17H,1-2,11-13H2,(H,19,20)
InChIKeyCATQXJYGZMUHRQ-UHFFFAOYSA-N
XLogP2.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[[4-(2-cyclopropylethynyl)phenyl]methyl]acetamide
CID 166410705
2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 99983930
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 99972089
methyl 2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetate
CID 7116289
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(2-methylcyclohexyl)acetamide
CID 21179639
N-[[4-(dimethylamino)phenyl]methyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9305719
N-benzyl-2-(1,1-dioxothian-3-yl)acetamide
CID 110850619
2-(1,1-dioxothiolan-3-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 55688953
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 46640875
N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide
CID 176847024
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 8589722

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The IUPAC name of N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide (CID 167746405) is N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide.
What is the SMILES notation for N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The canonical SMILES for N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide is O=C(CC1C=CS(=O)(=O)C1)NCc1ccc(C#CC2CC2)cc1.
What is the InChIKey of N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
The InChIKey is CATQXJYGZMUHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(11-17-9-10-23(21,22)13-17)19-12-16-7-5-15(6-8-16)4-3-14-1-2-14/h5-10,14,17H,1-2,11-13H2,(H,19,20).
What are the key properties of N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide?
N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide has a molecular weight of 329.42 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide is sourced from PubChem (CID 167746405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).