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

C29H21N3O5S — CID 22787734

IUPACN-[(Z)-1-(4-nitrophenyl)-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([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C29H21N3O5S/c33-27(15-8-21-16-17-38-19-21)22-9-11-24(12-10-22)30-29(35)26(31-28(34)23-4-2-1-3-5-23)18-20-6-13-25(14-7-20)32(36)37/h1-19H,(H,30,35)(H,31,34)/b15-8+,26-18-
InChIKeyFWZVJOUCDNWULW-HXNKJHNWSA-N
MW523.57 g/mol
LogP5.96
Rot. Bonds9

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

N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 22787734) has the molecular formula C29H21N3O5S and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
PubChem CID22787734
Molecular FormulaC29H21N3O5S
Molecular Weight523.57 g/mol
Exact Mass523.12
IUPAC NameN-[(Z)-1-(4-nitrophenyl)-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([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C29H21N3O5S/c33-27(15-8-21-16-17-38-19-21)22-9-11-24(12-10-22)30-29(35)26(31-28(34)23-4-2-1-3-5-23)18-20-6-13-25(14-7-20)32(36)37/h1-19H,(H,30,35)(H,31,34)/b15-8+,26-18-
InChIKeyFWZVJOUCDNWULW-HXNKJHNWSA-N
XLogP5.96
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787745
N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787738
N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786919
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-naphthalen-1-yl-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787696
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
N-[(Z)-3-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787720
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-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-ethoxyphenyl)-3-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787474
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-nitrophenyl)-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-(4-nitrophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide (CID 22787734) is N-[(Z)-1-(4-nitrophenyl)-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-(4-nitrophenyl)-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-(4-nitrophenyl)-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([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
The InChIKey is FWZVJOUCDNWULW-HXNKJHNWSA-N. The full InChI is InChI=1S/C29H21N3O5S/c33-27(15-8-21-16-17-38-19-21)22-9-11-24(12-10-22)30-29(35)26(31-28(34)23-4-2-1-3-5-23)18-20-6-13-25(14-7-20)32(36)37/h1-19H,(H,30,35)(H,31,34)/b15-8+,26-18-.
What are the key properties of N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 523.57 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-nitrophenyl)-3-oxo-3-[4-[(E)-3-thiophen-3-ylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22787734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).