N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide

C20H17N3O6S — CID 2237020

IUPACN-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cccs1
InChIInChI=1S/C20H17N3O6S/c1-28-17-11-13(8-9-14(17)22-20(25)18-7-4-10-30-18)21-19(24)12-29-16-6-3-2-5-15(16)23(26)27/h2-11H,12H2,1H3,(H,21,24)(H,22,25)
InChIKeyDRIUVIBYLSWTGA-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.93
Rot. Bonds8

About N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide

N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide (PubChem CID 2237020) has the molecular formula C20H17N3O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide
PubChem CID2237020
Molecular FormulaC20H17N3O6S
Molecular Weight427.44 g/mol
Exact Mass427.08
IUPAC NameN-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide
SMILESCOc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cccs1
InChIInChI=1S/C20H17N3O6S/c1-28-17-11-13(8-9-14(17)22-20(25)18-7-4-10-30-18)21-19(24)12-29-16-6-3-2-5-15(16)23(26)27/h2-11H,12H2,1H3,(H,21,24)(H,22,25)
InChIKeyDRIUVIBYLSWTGA-UHFFFAOYSA-N
XLogP3.93
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide (CID 2237020) is N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide is COc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cccs1.
What is the InChIKey of N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide?
The InChIKey is DRIUVIBYLSWTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S/c1-28-17-11-13(8-9-14(17)22-20(25)18-7-4-10-30-18)21-19(24)12-29-16-6-3-2-5-15(16)23(26)27/h2-11H,12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide?
N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2237020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).