N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide

C20H17N3O5S — CID 1237923

IUPACN-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)NN=Cc1cc([N+](=O)[O-])cs1
InChIInChI=1S/C20H17N3O5S/c24-20(22-21-11-19-10-16(14-29-19)23(25)26)13-28-18-8-6-17(7-9-18)27-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,22,24)
InChIKeyKBEDLDGNEJKNSH-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.76
Rot. Bonds9

About N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide

N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide (PubChem CID 1237923) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
PubChem CID1237923
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC NameN-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)NN=Cc1cc([N+](=O)[O-])cs1
InChIInChI=1S/C20H17N3O5S/c24-20(22-21-11-19-10-16(14-29-19)23(25)26)13-28-18-8-6-17(7-9-18)27-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,22,24)
InChIKeyKBEDLDGNEJKNSH-UHFFFAOYSA-N
XLogP3.76
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.76
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-(4-ethylphenoxy)-N-[(Z)-(4-nitrothiophen-2-yl)methylideneamino]acetamide
CID 6267681
N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 46502150
2-(4-nitrophenoxy)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5428360
2-(4-phenylmethoxyphenoxy)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4259945
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
2-phenoxy-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4232503
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321
N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide
CID 46502154
2-(2,4-dinitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4298225
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 6002004
2-(4-nitrophenoxy)-N-[(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 3369130
2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 41031515

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide?
The IUPAC name of N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide (CID 1237923) is N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide.
What is the SMILES notation for N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide?
The canonical SMILES for N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide is O=C(COc1ccc(OCc2ccccc2)cc1)NN=Cc1cc([N+](=O)[O-])cs1.
What is the InChIKey of N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide?
The InChIKey is KBEDLDGNEJKNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c24-20(22-21-11-19-10-16(14-29-19)23(25)26)13-28-18-8-6-17(7-9-18)27-12-15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,22,24).
What are the key properties of N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide?
N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide has a molecular weight of 411.44 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide is sourced from PubChem (CID 1237923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).