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

C21H19N3O2S — CID 100737498

IUPAC3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccn2)c1
InChIInChI=1S/C21H19N3O2S/c1-15-6-4-7-16(12-15)20(25)24-19(13-18-9-5-11-27-18)21(26)23-14-17-8-2-3-10-22-17/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-13-
InChIKeyLEYLKYOLMACQFF-UYRXBGFRSA-N
MW377.47 g/mol
LogP3.54
Rot. Bonds6

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

3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100737498) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100737498
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccn2)c1
InChIInChI=1S/C21H19N3O2S/c1-15-6-4-7-16(12-15)20(25)24-19(13-18-9-5-11-27-18)21(26)23-14-17-8-2-3-10-22-17/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-13-
InChIKeyLEYLKYOLMACQFF-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

2-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100684749
3-methyl-N-[(Z)-3-[2-(3-methylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100548453
3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 100750484
3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133219201
3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184677
3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184749
N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 100691754
3-methyl-N-[(Z)-3-[1-(4-methylphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184847
N-[(Z)-3-[1-(2-methoxyphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 133199542
N-[(Z)-3-[1-(4-methoxyphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 133163020
3-methyl-N-[(Z)-3-[[(2-methylphenyl)-phenylmethyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133187368
3-methyl-N-[(Z)-3-[3-(2-methyl-2,3-dihydroindol-1-yl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133224681

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100737498) is 3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccn2)c1.
What is the InChIKey of 3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is LEYLKYOLMACQFF-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-15-6-4-7-16(12-15)20(25)24-19(13-18-9-5-11-27-18)21(26)23-14-17-8-2-3-10-22-17/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-13-.
What are the key properties of 3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
3-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 3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100737498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).