N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide

C13H9N3O4S — CID 8915009

IUPACN-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2sccc2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O4S/c1-20-11-3-2-8(6-10(11)16(18)19)12(17)15-13-9(7-14)4-5-21-13/h2-6H,1H3,(H,15,17)
InChIKeyPRQPIYNJMQIIKT-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.79
Rot. Bonds4

About N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide

N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide (PubChem CID 8915009) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide
PubChem CID8915009
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC NameN-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2sccc2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9N3O4S/c1-20-11-3-2-8(6-10(11)16(18)19)12(17)15-13-9(7-14)4-5-21-13/h2-6H,1H3,(H,15,17)
InChIKeyPRQPIYNJMQIIKT-UHFFFAOYSA-N
XLogP2.79
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3-cyanothiophen-2-yl)-3,4-dimethoxybenzamide
CID 7164206
methyl 4-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethoxy]-3-nitrobenzoate
CID 30122780
N-(3-cyanothiophen-2-yl)-3-methoxybenzamide
CID 2377141
N-(3-cyanothiophen-2-yl)-2,6-dimethoxybenzamide
CID 7192360
methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate
CID 2137661
N-(3-cyanothiophen-2-yl)-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 27271462
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methoxy-3-nitrobenzamide
CID 2948123
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 708650
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-(6-chloropyridazin-3-yl)-4-methoxy-3-nitrobenzamide
CID 115608630
N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide
CID 63821049

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide (CID 8915009) is N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2sccc2C#N)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide?
The InChIKey is PRQPIYNJMQIIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c1-20-11-3-2-8(6-10(11)16(18)19)12(17)15-13-9(7-14)4-5-21-13/h2-6H,1H3,(H,15,17).
What are the key properties of N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide?
N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide has a molecular weight of 303.30 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 8915009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).