[[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate

C13H11N3O4S — CID 2743214

IUPAC[[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1cccs1
InChIInChI=1S/C13H11N3O4S/c14-12(15-20-13(17)11-2-1-7-21-11)8-9-3-5-10(6-4-9)16(18)19/h1-7H,8H2,(H2,14,15)
InChIKeyXJHSLLQDPRYNMY-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.33
Rot. Bonds5

About [[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate

[[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate (PubChem CID 2743214) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate.

Molecular Properties

Compound Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate
PubChem CID2743214
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1cccs1
InChIInChI=1S/C13H11N3O4S/c14-12(15-20-13(17)11-2-1-7-21-11)8-9-3-5-10(6-4-9)16(18)19/h1-7H,8H2,(H2,14,15)
InChIKeyXJHSLLQDPRYNMY-UHFFFAOYSA-N
XLogP2.33
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate?
The IUPAC name of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate (CID 2743214) is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate.
What is the SMILES notation for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate?
The canonical SMILES for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate is NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1cccs1.
What is the InChIKey of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate?
The InChIKey is XJHSLLQDPRYNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c14-12(15-20-13(17)11-2-1-7-21-11)8-9-3-5-10(6-4-9)16(18)19/h1-7H,8H2,(H2,14,15).
What are the key properties of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate?
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate has a molecular weight of 305.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] thiophene-2-carboxylate is sourced from PubChem (CID 2743214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).