3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide

C20H13N3O6S — CID 92971559

IUPAC3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide
SMILESO=C(Nc1ccc(/C=C\C(=O)c2cccs2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H13N3O6S/c24-18(19-2-1-9-30-19)8-5-13-3-6-15(7-4-13)21-20(25)14-10-16(22(26)27)12-17(11-14)23(28)29/h1-12H,(H,21,25)/b8-5-
InChIKeyVPXBBPBLBQPDFB-YVMONPNESA-N
MW423.41 g/mol
LogP4.71
Rot. Bonds7

About 3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide

3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide (PubChem CID 92971559) has the molecular formula C20H13N3O6S and a molecular weight of 423.41 g/mol. Its IUPAC name is 3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide
PubChem CID92971559
Molecular FormulaC20H13N3O6S
Molecular Weight423.41 g/mol
Exact Mass423.05
IUPAC Name3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide
SMILESO=C(Nc1ccc(/C=C\C(=O)c2cccs2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H13N3O6S/c24-18(19-2-1-9-30-19)8-5-13-3-6-15(7-4-13)21-20(25)14-10-16(22(26)27)12-17(11-14)23(28)29/h1-12H,(H,21,25)/b8-5-
InChIKeyVPXBBPBLBQPDFB-YVMONPNESA-N
XLogP4.71
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
N-[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 3119793
N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]thiophene-2-carboxamide
CID 2865585
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
3-chloro-N-(4-formylphenyl)-5-nitrobenzamide
CID 106912140
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 5411250
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
N-[4-[(4-chloro-3-nitrophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 60527960
N-(3,4-dinitrophenyl)thiophene-2-carboxamide
CID 86673965
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide (CID 92971559) is 3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide is O=C(Nc1ccc(/C=C\C(=O)c2cccs2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide?
The InChIKey is VPXBBPBLBQPDFB-YVMONPNESA-N. The full InChI is InChI=1S/C20H13N3O6S/c24-18(19-2-1-9-30-19)8-5-13-3-6-15(7-4-13)21-20(25)14-10-16(22(26)27)12-17(11-14)23(28)29/h1-12H,(H,21,25)/b8-5-.
What are the key properties of 3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide?
3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide has a molecular weight of 423.41 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[4-[(Z)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 92971559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).