N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide

C14H11N3O3S — CID 6865137

IUPACN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide
SMILESO=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C14H11N3O3S/c18-14(13-8-4-10-21-13)16-15-9-3-6-11-5-1-2-7-12(11)17(19)20/h1-10H,(H,16,18)/b6-3+,15-9+
InChIKeyAPNMOOQPFHLKOS-AYRRQIOMSA-N
MW301.33 g/mol
LogP3.09
Rot. Bonds5

About N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide

N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide (PubChem CID 6865137) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide
PubChem CID6865137
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC NameN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide
SMILESO=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C14H11N3O3S/c18-14(13-8-4-10-21-13)16-15-9-3-6-11-5-1-2-7-12(11)17(19)20/h1-10H,(H,16,18)/b6-3+,15-9+
InChIKeyAPNMOOQPFHLKOS-AYRRQIOMSA-N
XLogP3.09
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide (CID 6865137) is N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide is O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide?
The InChIKey is APNMOOQPFHLKOS-AYRRQIOMSA-N. The full InChI is InChI=1S/C14H11N3O3S/c18-14(13-8-4-10-21-13)16-15-9-3-6-11-5-1-2-7-12(11)17(19)20/h1-10H,(H,16,18)/b6-3+,15-9+.
What are the key properties of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide?
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide has a molecular weight of 301.33 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]thiophene-2-carboxamide is sourced from PubChem (CID 6865137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).