N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C23H20ClN3O4S — CID 129440735

IUPACN-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(Cl)s2)cc1OC
InChIInChI=1S/C23H20ClN3O4S/c1-30-19-10-8-15(13-20(19)31-2)12-18(26-22(28)16-6-4-3-5-7-16)23(29)27-25-14-17-9-11-21(24)32-17/h3-14H,1-2H3,(H,26,28)(H,27,29)/b18-12+,25-14?
InChIKeyVFDMWRRUJRSDIF-FBFLRHQYSA-N
MW469.95 g/mol
LogP4.34
Rot. Bonds8

About N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 129440735) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID129440735
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC NameN-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(Cl)s2)cc1OC
InChIInChI=1S/C23H20ClN3O4S/c1-30-19-10-8-15(13-20(19)31-2)12-18(26-22(28)16-6-4-3-5-7-16)23(29)27-25-14-17-9-11-21(24)32-17/h3-14H,1-2H3,(H,26,28)(H,27,29)/b18-12+,25-14?
InChIKeyVFDMWRRUJRSDIF-FBFLRHQYSA-N
XLogP4.34
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3093122
N-[3-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-naphthalen-2-yl-3-oxoprop-1-en-2-yl]benzamide
CID 146048392
N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 135822111
N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852257
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22301175
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218
N-[1-(3,4-dimethoxyphenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 3093225
[4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6295805
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840240
N-[(E)-3-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 46502298
[4-[(Z)-2-benzamido-3-(4-chloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 2272792

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 129440735) is N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=Cc2ccc(Cl)s2)cc1OC.
What is the InChIKey of N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VFDMWRRUJRSDIF-FBFLRHQYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-30-19-10-8-15(13-20(19)31-2)12-18(26-22(28)16-6-4-3-5-7-16)23(29)27-25-14-17-9-11-21(24)32-17/h3-14H,1-2H3,(H,26,28)(H,27,29)/b18-12+,25-14?.
What are the key properties of N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 469.95 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[2-[(5-chlorothiophen-2-yl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 129440735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).