4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C21H19N3O2S — CID 2891748

IUPAC4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C21H19N3O2S/c1-15-4-6-17(7-5-15)20(25)24-19(13-18-3-2-12-27-18)21(26)23-14-16-8-10-22-11-9-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-13-
InChIKeyGZWFLIOYHXKMHQ-UYRXBGFRSA-N
MW377.47 g/mol
LogP3.54
Rot. Bonds6

About 4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide

4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 2891748) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID2891748
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C21H19N3O2S/c1-15-4-6-17(7-5-15)20(25)24-19(13-18-3-2-12-27-18)21(26)23-14-16-8-10-22-11-9-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-13-
InChIKeyGZWFLIOYHXKMHQ-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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 2891748) is 4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccncc2)cc1.
What is the InChIKey of 4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is GZWFLIOYHXKMHQ-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-15-4-6-17(7-5-15)20(25)24-19(13-18-3-2-12-27-18)21(26)23-14-16-8-10-22-11-9-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-13-.
What are the key properties of 4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-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 4-methyl-N-[(Z)-3-oxo-3-(pyridin-4-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2891748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).