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

C29H20Cl2N2O3S — CID 22787105

IUPACN-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-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(Cl)cc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C29H20Cl2N2O3S/c30-23-10-7-22(25(31)17-23)16-26(33-28(35)21-4-2-1-3-5-21)29(36)32-24-11-8-20(9-12-24)27(34)13-6-19-14-15-37-18-19/h1-18H,(H,32,36)(H,33,35)/b13-6+,26-16-
InChIKeyNMLYKNQMNAIUPI-FJWXOVFBSA-N
MW547.46 g/mol
LogP7.36
Rot. Bonds8

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

N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 22787105) has the molecular formula C29H20Cl2N2O3S and a molecular weight of 547.46 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
PubChem CID22787105
Molecular FormulaC29H20Cl2N2O3S
Molecular Weight547.46 g/mol
Exact Mass546.06
IUPAC NameN-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-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(Cl)cc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C29H20Cl2N2O3S/c30-23-10-7-22(25(31)17-23)16-26(33-28(35)21-4-2-1-3-5-21)29(36)32-24-11-8-20(9-12-24)27(34)13-6-19-14-15-37-18-19/h1-18H,(H,32,36)(H,33,35)/b13-6+,26-16-
InChIKeyNMLYKNQMNAIUPI-FJWXOVFBSA-N
XLogP7.36
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]anilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787082
N-[(Z)-1-(4-chlorophenyl)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786976
N-[(Z)-1-(3-bromophenyl)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 23094730
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)-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)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787346
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
N-[(Z)-3-[4-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787716
N-[(Z)-1-(4-chlorophenyl)-3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786988
N-[(Z)-1-(3-chlorophenyl)-3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786962
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)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786919

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-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(Cl)cc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The InChIKey is NMLYKNQMNAIUPI-FJWXOVFBSA-N. The full InChI is InChI=1S/C29H20Cl2N2O3S/c30-23-10-7-22(25(31)17-23)16-26(33-28(35)21-4-2-1-3-5-21)29(36)32-24-11-8-20(9-12-24)27(34)13-6-19-14-15-37-18-19/h1-18H,(H,32,36)(H,33,35)/b13-6+,26-16-.
What are the key properties of N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 547.46 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).