N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide

C13H12N2O4S — CID 1246830

IUPACN-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1csc(C)c1
InChIInChI=1S/C13H12N2O4S/c1-8-5-9(7-20-8)13(16)14-11-6-10(15(17)18)3-4-12(11)19-2/h3-7H,1-2H3,(H,14,16)
InChIKeyJTDJXRKPMYTNEK-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.23
Rot. Bonds4

About N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide

N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide (PubChem CID 1246830) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide
PubChem CID1246830
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC NameN-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1csc(C)c1
InChIInChI=1S/C13H12N2O4S/c1-8-5-9(7-20-8)13(16)14-11-6-10(15(17)18)3-4-12(11)19-2/h3-7H,1-2H3,(H,14,16)
InChIKeyJTDJXRKPMYTNEK-UHFFFAOYSA-N
XLogP3.23
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide (CID 1246830) is N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1csc(C)c1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide?
The InChIKey is JTDJXRKPMYTNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8-5-9(7-20-8)13(16)14-11-6-10(15(17)18)3-4-12(11)19-2/h3-7H,1-2H3,(H,14,16).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide?
N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide has a molecular weight of 292.32 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-5-methylthiophene-3-carboxamide is sourced from PubChem (CID 1246830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).