2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C21H19N3O2S — CID 100684749

IUPAC2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1ccccn1
InChIInChI=1S/C21H19N3O2S/c1-15-7-2-3-10-18(15)20(25)24-19(13-17-9-6-12-27-17)21(26)23-14-16-8-4-5-11-22-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-13-
InChIKeyRIYZXEFTKFCTQG-UYRXBGFRSA-N
MW377.47 g/mol
LogP3.54
Rot. Bonds6

About 2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100684749) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100684749
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1ccccn1
InChIInChI=1S/C21H19N3O2S/c1-15-7-2-3-10-18(15)20(25)24-19(13-17-9-6-12-27-17)21(26)23-14-16-8-4-5-11-22-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-13-
InChIKeyRIYZXEFTKFCTQG-UYRXBGFRSA-N
XLogP3.54
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 100694827
3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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N-[(Z)-3-[[(2S)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
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2-methyl-N-[(Z)-3-oxo-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100584769
N-[(Z)-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-2-methylbenzamide
CID 125063861
2-methyl-N-[(Z)-3-oxo-3-(3-prop-2-enoxyanilino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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2-methyl-N-[(Z)-3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100743414
2-amino-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 16787973
N-[(Z)-3-(benzylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-chlorobenzamide
CID 35794715
2-bromo-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 113338677
4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544055
N-[(Z)-3-[2-(N-methylanilino)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100732551

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100684749) is 2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1ccccn1.
What is the InChIKey of 2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is RIYZXEFTKFCTQG-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-15-7-2-3-10-18(15)20(25)24-19(13-17-9-6-12-27-17)21(26)23-14-16-8-4-5-11-22-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-13-.
What are the key properties of 2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 377.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100684749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).