N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide

C15H13N3O4S — CID 90511092

IUPACN-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])C1CN(C(=O)c2cccs2)C1
InChIInChI=1S/C15H13N3O4S/c19-14(16-11-4-1-2-5-12(11)18(21)22)10-8-17(9-10)15(20)13-6-3-7-23-13/h1-7,10H,8-9H2,(H,16,19)
InChIKeyXEFRVCGCAXHSQM-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.37
Rot. Bonds4

About N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide

N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide (PubChem CID 90511092) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
PubChem CID90511092
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC NameN-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])C1CN(C(=O)c2cccs2)C1
InChIInChI=1S/C15H13N3O4S/c19-14(16-11-4-1-2-5-12(11)18(21)22)10-8-17(9-10)15(20)13-6-3-7-23-13/h1-7,10H,8-9H2,(H,16,19)
InChIKeyXEFRVCGCAXHSQM-UHFFFAOYSA-N
XLogP2.37
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.37
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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Related Compounds

N-(2-methylphenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511075
1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide
CID 90513691
N-(2-iodophenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 55559011
N-(4-fluoro-3-nitrophenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 134034204
N-(2-methylquinolin-4-yl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511166
N-(2-chloro-5-nitrophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224082
N-benzyl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511042
N-pyridin-3-yl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511163
N-(4-chloro-3-nitrophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224058
N-cyclododecyl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511039
1-(thiophene-2-carbonyl)-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 90511244
1-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)azetidine-3-carboxamide
CID 90511056

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide?
The IUPAC name of N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide (CID 90511092) is N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide.
What is the SMILES notation for N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide?
The canonical SMILES for N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide is O=C(Nc1ccccc1[N+](=O)[O-])C1CN(C(=O)c2cccs2)C1.
What is the InChIKey of N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide?
The InChIKey is XEFRVCGCAXHSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c19-14(16-11-4-1-2-5-12(11)18(21)22)10-8-17(9-10)15(20)13-6-3-7-23-13/h1-7,10H,8-9H2,(H,16,19).
What are the key properties of N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide?
N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide is sourced from PubChem (CID 90511092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).