2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

C15H15N3O5S — CID 5390870

IUPAC2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCOc1ccc(CC(=O)N/N=C\c2ccc([N+](=O)[O-])s2)cc1OC
InChIInChI=1S/C15H15N3O5S/c1-22-12-5-3-10(7-13(12)23-2)8-14(19)17-16-9-11-4-6-15(24-11)18(20)21/h3-7,9H,8H2,1-2H3,(H,17,19)/b16-9-
InChIKeyMSBHVPBOLIOIOR-SXGWCWSVSA-N
MW349.37 g/mol
LogP2.37
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 5390870) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID5390870
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESCOc1ccc(CC(=O)N/N=C\c2ccc([N+](=O)[O-])s2)cc1OC
InChIInChI=1S/C15H15N3O5S/c1-22-12-5-3-10(7-13(12)23-2)8-14(19)17-16-9-11-4-6-15(24-11)18(20)21/h3-7,9H,8H2,1-2H3,(H,17,19)/b16-9-
InChIKeyMSBHVPBOLIOIOR-SXGWCWSVSA-N
XLogP2.37
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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

2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]acetamide
CID 7339025
3,4,5-trimethoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3317140
3-amino-4-methoxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44568603
2-(3,4-dimethylphenoxy)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 6868155
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 136800675
4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5438506
2-(3,4-dimethoxyphenyl)-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 126368990
2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 3369130
2-(2-amino-1,3-thiazol-4-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 40547510
2-(5-methyl-2-propan-2-ylphenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 1245876

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (CID 5390870) is 2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is COc1ccc(CC(=O)N/N=C\c2ccc([N+](=O)[O-])s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is MSBHVPBOLIOIOR-SXGWCWSVSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-22-12-5-3-10(7-13(12)23-2)8-14(19)17-16-9-11-4-6-15(24-11)18(20)21/h3-7,9H,8H2,1-2H3,(H,17,19)/b16-9-.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 349.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 5390870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).