3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide

C25H26N2O5S — CID 100750484

IUPAC3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)c(OC)c1OC
InChIInChI=1S/C25H26N2O5S/c1-16-7-5-8-17(13-16)24(28)27-20(14-19-9-6-12-33-19)25(29)26-15-18-10-11-21(30-2)23(32-4)22(18)31-3/h5-14H,15H2,1-4H3,(H,26,29)(H,27,28)/b20-14-
InChIKeyXKTFWPCQGCNKIM-ZHZULCJRSA-N
MW466.56 g/mol
LogP4.17
Rot. Bonds9

About 3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide

3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide (PubChem CID 100750484) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
PubChem CID100750484
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)c(OC)c1OC
InChIInChI=1S/C25H26N2O5S/c1-16-7-5-8-17(13-16)24(28)27-20(14-19-9-6-12-33-19)25(29)26-15-18-10-11-21(30-2)23(32-4)22(18)31-3/h5-14H,15H2,1-4H3,(H,26,29)(H,27,28)/b20-14-
InChIKeyXKTFWPCQGCNKIM-ZHZULCJRSA-N
XLogP4.17
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.17
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

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-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100530226
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-[1-(2-methoxyphenoxy)propan-2-ylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 133199542
N-[(Z)-3-(3,4-dimethylanilino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-3-methylbenzamide
CID 100691754
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-oxo-3-(pentan-2-ylamino)-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 133184677
3,4-dimethoxy-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]prop-1-en-2-yl]benzamide
CID 100602635
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-[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
3,4-dimethoxy-N-[(Z)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 100697152

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide (CID 100750484) is 3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide is COc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)c(OC)c1OC.
What is the InChIKey of 3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide?
The InChIKey is XKTFWPCQGCNKIM-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-16-7-5-8-17(13-16)24(28)27-20(14-19-9-6-12-33-19)25(29)26-15-18-10-11-21(30-2)23(32-4)22(18)31-3/h5-14H,15H2,1-4H3,(H,26,29)(H,27,28)/b20-14-.
What are the key properties of 3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide?
3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide has a molecular weight of 466.56 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-3-oxo-1-thiophen-2-yl-3-[(2,3,4-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 100750484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).