3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C25H26N2O5S — CID 100602166

IUPAC3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccccc2)cc1OC
InChIInChI=1S/C25H26N2O5S/c1-17(16-32-19-8-5-4-6-9-19)26-25(29)21(15-20-10-7-13-33-20)27-24(28)18-11-12-22(30-2)23(14-18)31-3/h4-15,17H,16H2,1-3H3,(H,26,29)(H,27,28)/b21-15-/t17-/m1/s1
InChIKeyFKYLXFBFCQWOGD-VKZJTJHYSA-N
MW466.56 g/mol
LogP4.12
Rot. Bonds10

About 3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide

3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 100602166) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID100602166
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccccc2)cc1OC
InChIInChI=1S/C25H26N2O5S/c1-17(16-32-19-8-5-4-6-9-19)26-25(29)21(15-20-10-7-13-33-20)27-24(28)18-11-12-22(30-2)23(14-18)31-3/h4-15,17H,16H2,1-3H3,(H,26,29)(H,27,28)/b21-15-/t17-/m1/s1
InChIKeyFKYLXFBFCQWOGD-VKZJTJHYSA-N
XLogP4.12
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[[(2R)-1-(4-methylphenoxy)propan-2-yl]amino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100750099
N-[(Z)-3-(2,4-dimethylpentan-3-ylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100709729
N-[(Z)-3-[1-(3,4-dimethylphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133185059
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-[[(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-(4-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 133265147
3,4-dimethoxy-N-[(Z)-3-[1-(2-methylphenyl)propylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133160086
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-fluorophenyl)ethylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
CID 100549227
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-(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 3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 100602166) is 3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccccc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is FKYLXFBFCQWOGD-VKZJTJHYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-17(16-32-19-8-5-4-6-9-19)26-25(29)21(15-20-10-7-13-33-20)27-24(28)18-11-12-22(30-2)23(14-18)31-3/h4-15,17H,16H2,1-3H3,(H,26,29)(H,27,28)/b21-15-/t17-/m1/s1.
What are the key properties of 3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 466.56 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(Z)-3-oxo-3-[[(2R)-1-phenoxypropan-2-yl]amino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 100602166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).