N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide

C14H11N3O5S — CID 27271462

IUPACN-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C14H11N3O5S/c1-21-11-3-2-10(17(19)20)6-12(11)22-8-13(18)16-14-9(7-15)4-5-23-14/h2-6H,8H2,1H3,(H,16,18)
InChIKeyJFALEAKMHIRGDE-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.55
Rot. Bonds6

About N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide

N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide (PubChem CID 27271462) has the molecular formula C14H11N3O5S and a molecular weight of 333.33 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
PubChem CID27271462
Molecular FormulaC14H11N3O5S
Molecular Weight333.33 g/mol
Exact Mass333.04
IUPAC NameN-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(=O)Nc1sccc1C#N
InChIInChI=1S/C14H11N3O5S/c1-21-11-3-2-10(17(19)20)6-12(11)22-8-13(18)16-14-9(7-15)4-5-23-14/h2-6H,8H2,1H3,(H,16,18)
InChIKeyJFALEAKMHIRGDE-UHFFFAOYSA-N
XLogP2.55
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
CID 30122780
N-(3-cyanothiophen-2-yl)-3,4-dimethoxybenzamide
CID 7164206
ethyl N-[2-(2-methoxy-5-nitrophenoxy)acetyl]carbamate
CID 7931792
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
1-(3-bromothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 60779076
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875978
2-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]thiophene-3-carboxamide
CID 3674249
N-(4-bromo-3-methylphenyl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931889
ethyl 2-[[2-(2-methoxy-5-nitrophenoxy)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 16958673
2-(2,4-dinitrophenoxy)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 17359269
N-[4-[(2R)-butan-2-yl]phenyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931927

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide (CID 27271462) is N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide is COc1ccc([N+](=O)[O-])cc1OCC(=O)Nc1sccc1C#N.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide?
The InChIKey is JFALEAKMHIRGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S/c1-21-11-3-2-10(17(19)20)6-12(11)22-8-13(18)16-14-9(7-15)4-5-23-14/h2-6H,8H2,1H3,(H,16,18).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide?
N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide has a molecular weight of 333.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide is sourced from PubChem (CID 27271462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).