(E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide

C17H16N4O5S — CID 46495273

IUPAC(E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C17H16N4O5S/c1-26-13-5-2-12(3-6-13)4-8-15(22)18-11-16(23)20-19-10-14-7-9-17(27-14)21(24)25/h2-10H,11H2,1H3,(H,18,22)(H,20,23)/b8-4+,19-10+
InChIKeyHKVDFVGAEGGXST-MOPJDAFUSA-N
MW388.41 g/mol
LogP1.94
Rot. Bonds8

About (E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide (PubChem CID 46495273) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide
PubChem CID46495273
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name(E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C17H16N4O5S/c1-26-13-5-2-12(3-6-13)4-8-15(22)18-11-16(23)20-19-10-14-7-9-17(27-14)21(24)25/h2-10H,11H2,1H3,(H,18,22)(H,20,23)/b8-4+,19-10+
InChIKeyHKVDFVGAEGGXST-MOPJDAFUSA-N
XLogP1.94
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135822031
(Z)-N-[2-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136714331
2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5390870
2-(4-iodophenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 16760968
2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 6868155
sodium 2-[[2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetyl]amino]acetate
CID 142735425
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 172934649
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-N-[2-[(2E)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 7373376
N-[2-[2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4023751

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide (CID 46495273) is (E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide?
The InChIKey is HKVDFVGAEGGXST-MOPJDAFUSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-26-13-5-2-12(3-6-13)4-8-15(22)18-11-16(23)20-19-10-14-7-9-17(27-14)21(24)25/h2-10H,11H2,1H3,(H,18,22)(H,20,23)/b8-4+,19-10+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide has a molecular weight of 388.41 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-[2-[(2E)-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 46495273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).