N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide

C23H20N2O3S — CID 55958832

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(OCc3cccs3)c2)c1
InChIInChI=1S/C23H20N2O3S/c1-3-17-7-4-9-19(13-17)24-22(26)15-25(2)23(27)18-8-5-10-20(14-18)28-16-21-11-6-12-29-21/h1,4-14H,15-16H2,2H3,(H,24,26)
InChIKeyCBYYCFOEOIQZGL-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.02
Rot. Bonds7

About N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide (PubChem CID 55958832) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide
PubChem CID55958832
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide
SMILESC#Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(OCc3cccs3)c2)c1
InChIInChI=1S/C23H20N2O3S/c1-3-17-7-4-9-19(13-17)24-22(26)15-25(2)23(27)18-8-5-10-20(14-18)28-16-21-11-6-12-29-21/h1,4-14H,15-16H2,2H3,(H,24,26)
InChIKeyCBYYCFOEOIQZGL-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide
CID 38033802
3,4-diethoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835265
4-butoxy-N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methylbenzamide
CID 55835518
N-[2-(3-ethynylanilino)-2-oxoethyl]-N,1-dimethylpyrazole-4-carboxamide
CID 75481972
N-[3-[(2-anilino-2-oxoethyl)-methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55637692
N-[[3-(butanoylamino)phenyl]methyl]-3-(thiophen-2-ylmethoxy)benzamide
CID 55782491
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-2H-triazolo[4,5-b]pyridine-6-carboxamide
CID 75440945
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 9439699
N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide
CID 55879730
N-[2-(4-bromoanilino)-2-oxoethyl]-3-(thiophen-2-ylmethoxy)benzamide
CID 55879396
4-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 47049032
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 60556788

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide (CID 55958832) is N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide is C#Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(OCc3cccs3)c2)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide?
The InChIKey is CBYYCFOEOIQZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-3-17-7-4-9-19(13-17)24-22(26)15-25(2)23(27)18-8-5-10-20(14-18)28-16-21-11-6-12-29-21/h1,4-14H,15-16H2,2H3,(H,24,26).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide has a molecular weight of 404.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-N-methyl-3-(thiophen-2-ylmethoxy)benzamide is sourced from PubChem (CID 55958832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).