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

C20H24N2O2S — CID 133184677

IUPAC3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCCCC(C)NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1
InChIInChI=1S/C20H24N2O2S/c1-4-7-15(3)21-20(24)18(13-17-10-6-11-25-17)22-19(23)16-9-5-8-14(2)12-16/h5-6,8-13,15H,4,7H2,1-3H3,(H,21,24)(H,22,23)/b18-13-
InChIKeyULIIVXBJQMSHST-AQTBWJFISA-N
MW356.49 g/mol
LogP4.13
Rot. Bonds7

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

3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 133184677) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID133184677
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCCCC(C)NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1
InChIInChI=1S/C20H24N2O2S/c1-4-7-15(3)21-20(24)18(13-17-10-6-11-25-17)22-19(23)16-9-5-8-14(2)12-16/h5-6,8-13,15H,4,7H2,1-3H3,(H,21,24)(H,22,23)/b18-13-
InChIKeyULIIVXBJQMSHST-AQTBWJFISA-N
XLogP4.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(Z)-3-oxo-3-(4-phenylbutan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184749
3-methyl-N-[(Z)-3-[1-(4-methylphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184847
3-methyl-N-[(Z)-3-oxo-3-(1-phenylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133219201
N-[(Z)-3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 100636467
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
N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 100691754
N-[(Z)-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100750099
3-methyl-N-[(Z)-3-oxo-3-(pyridin-2-ylmethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100737498
3-methyl-N-[(Z)-3-[2-(3-methylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100548453
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100624682

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 133184677) is 3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CCCC(C)NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1.
What is the InChIKey of 3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is ULIIVXBJQMSHST-AQTBWJFISA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-4-7-15(3)21-20(24)18(13-17-10-6-11-25-17)22-19(23)16-9-5-8-14(2)12-16/h5-6,8-13,15H,4,7H2,1-3H3,(H,21,24)(H,22,23)/b18-13-.
What are the key properties of 3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 356.49 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-3-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 133184677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).