N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide

C15H13N3O4S — CID 46502154

IUPACN-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])cs2)cc1
InChIInChI=1S/C15H13N3O4S/c1-2-7-22-13-5-3-11(4-6-13)15(19)17-16-9-14-8-12(10-23-14)18(20)21/h2-6,8-10H,1,7H2,(H,17,19)/b16-9+
InChIKeyWURFYXVBKYRAJP-CXUHLZMHSA-N
MW331.35 g/mol
LogP2.98
Rot. Bonds7

About N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide

N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide (PubChem CID 46502154) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide
PubChem CID46502154
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC NameN-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])cs2)cc1
InChIInChI=1S/C15H13N3O4S/c1-2-7-22-13-5-3-11(4-6-13)15(19)17-16-9-14-8-12(10-23-14)18(20)21/h2-6,8-10H,1,7H2,(H,17,19)/b16-9+
InChIKeyWURFYXVBKYRAJP-CXUHLZMHSA-N
XLogP2.98
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

N-[(2-nitrophenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 4925685
4-prop-2-enoxy-N-[[4-[[(4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 4926312
2-(4-ethylphenoxy)-N-[(Z)-(4-nitrothiophen-2-yl)methylideneamino]acetamide
CID 6267681
N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide
CID 4925773
N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 46502150
N-[(4-nitrothiophen-2-yl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 1237923
N-(benzylideneamino)-4-prop-2-enoxybenzamide
CID 4925725
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 135588976
N-(2-methyl-5-nitrophenyl)-4-prop-2-enoxybenzamide
CID 2993485
4-prop-2-enoxy-N-(pyridin-4-ylmethylideneamino)benzamide
CID 3342882
4-chloro-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6006510
N-[(4-bromophenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 4925636

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide (CID 46502154) is N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])cs2)cc1.
What is the InChIKey of N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide?
The InChIKey is WURFYXVBKYRAJP-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H13N3O4S/c1-2-7-22-13-5-3-11(4-6-13)15(19)17-16-9-14-8-12(10-23-14)18(20)21/h2-6,8-10H,1,7H2,(H,17,19)/b16-9+.
What are the key properties of N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide?
N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide has a molecular weight of 331.35 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-nitrothiophen-2-yl)methylideneamino]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 46502154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).