N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

C36H28N2O4S — CID 23094711

IUPACN-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccsc2)cc1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C36H28N2O4S/c39-34(20-13-28-21-22-43-25-28)29-14-16-31(17-15-29)37-36(41)33(38-35(40)30-9-5-2-6-10-30)23-26-11-18-32(19-12-26)42-24-27-7-3-1-4-8-27/h1-23,25H,24H2,(H,37,41)(H,38,40)/b20-13+,33-23-
InChIKeyQLGABXVRNCIZCP-GPDFZHTOSA-N
MW584.70 g/mol
LogP7.63
Rot. Bonds11

About N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide

N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 23094711) has the molecular formula C36H28N2O4S and a molecular weight of 584.70 g/mol. Its IUPAC name is N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
PubChem CID23094711
Molecular FormulaC36H28N2O4S
Molecular Weight584.70 g/mol
Exact Mass584.18
IUPAC NameN-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(C(=O)/C=C/c2ccsc2)cc1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C36H28N2O4S/c39-34(20-13-28-21-22-43-25-28)29-14-16-31(17-15-29)37-36(41)33(38-35(40)30-9-5-2-6-10-30)23-26-11-18-32(19-12-26)42-24-27-7-3-1-4-8-27/h1-23,25H,24H2,(H,37,41)(H,38,40)/b20-13+,33-23-
InChIKeyQLGABXVRNCIZCP-GPDFZHTOSA-N
XLogP7.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-oxo-1-phenyl-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22786855
N-[(Z)-3-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094722
N-[(Z)-3-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094717
N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094715
N-[(Z)-3-[4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094703
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787734
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[4-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787632
N-[(Z)-3-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 23094687
N-[(Z)-3-oxo-1-thiophen-3-yl-3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787779
N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787105
N-[(Z)-3-[4-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22787755
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787522

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (CID 23094711) is N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccc(C(=O)/C=C/c2ccsc2)cc1)/C(=C/c1ccc(OCc2ccccc2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The InChIKey is QLGABXVRNCIZCP-GPDFZHTOSA-N. The full InChI is InChI=1S/C36H28N2O4S/c39-34(20-13-28-21-22-43-25-28)29-14-16-31(17-15-29)37-36(41)33(38-35(40)30-9-5-2-6-10-30)23-26-11-18-32(19-12-26)42-24-27-7-3-1-4-8-27/h1-23,25H,24H2,(H,37,41)(H,38,40)/b20-13+,33-23-.
What are the key properties of N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 584.70 g/mol, XLogP of 7.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-oxo-1-(4-phenylmethoxyphenyl)-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 23094711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).