N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide

C19H22N2O3S — CID 100723259

IUPACN-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
SMILESCCCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H22N2O3S/c1-3-4-11-20-19(23)17(13-16-6-5-12-25-16)21-18(22)14-7-9-15(24-2)10-8-14/h5-10,12-13H,3-4,11H2,1-2H3,(H,20,23)(H,21,22)/b17-13-
InChIKeyVXNOBYUHACIXBJ-LGMDPLHJSA-N
MW358.46 g/mol
LogP3.44
Rot. Bonds8

About N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 100723259) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID100723259
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
SMILESCCCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H22N2O3S/c1-3-4-11-20-19(23)17(13-16-6-5-12-25-16)21-18(22)14-7-9-15(24-2)10-8-14/h5-10,12-13H,3-4,11H2,1-2H3,(H,20,23)(H,21,22)/b17-13-
InChIKeyVXNOBYUHACIXBJ-LGMDPLHJSA-N
XLogP3.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-methoxypropylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 3104263
N-[(E)-3-[3-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 139228872
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
4-methoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-(2,4,4-trimethylpentan-2-ylamino)prop-1-en-2-yl]benzamide
CID 100545007
N-[(Z)-3-(2,5-dimethoxyanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100742801
3,4-dimethoxy-N-[(Z)-3-oxo-3-[2-(4-propylphenoxy)ethylamino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100564907
N-[(Z)-3-[2-(4-ethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100557918
4-methyl-N-[(Z)-3-oxo-3-(2-phenoxyethylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544055
N-[(Z)-3-[2-(3,4-dimethylphenoxy)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
CID 100560925
N-[(Z)-3-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 125052901
3,4-dimethoxy-N-[(Z)-3-oxo-3-(3-piperidin-1-ylpropylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100544561
N-[(Z)-3-[[(2R)-2-ethylhexyl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100547503

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide (CID 100723259) is N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide is CCCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is VXNOBYUHACIXBJ-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-4-11-20-19(23)17(13-16-6-5-12-25-16)21-18(22)14-7-9-15(24-2)10-8-14/h5-10,12-13H,3-4,11H2,1-2H3,(H,20,23)(H,21,22)/b17-13-.
What are the key properties of N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide?
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 358.46 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 100723259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).