1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one

C16H13N3O3S — CID 134815851

IUPAC1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one
SMILESO=C(CCc1ccc([N+](=O)[O-])s1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C16H13N3O3S/c20-15(7-5-14-6-8-16(23-14)19(21)22)12-1-3-13(4-2-12)18-10-9-17-11-18/h1-4,6,8-11H,5,7H2
InChIKeyRUPGWRGGWJRDOP-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.66
Rot. Bonds6

About 1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one

1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one (PubChem CID 134815851) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one
PubChem CID134815851
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one
SMILESO=C(CCc1ccc([N+](=O)[O-])s1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C16H13N3O3S/c20-15(7-5-14-6-8-16(23-14)19(21)22)12-1-3-13(4-2-12)18-10-9-17-11-18/h1-4,6,8-11H,5,7H2
InChIKeyRUPGWRGGWJRDOP-UHFFFAOYSA-N
XLogP3.66
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one?
The IUPAC name of 1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one (CID 134815851) is 1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one?
The canonical SMILES for 1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one is O=C(CCc1ccc([N+](=O)[O-])s1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one?
The InChIKey is RUPGWRGGWJRDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-15(7-5-14-6-8-16(23-14)19(21)22)12-1-3-13(4-2-12)18-10-9-17-11-18/h1-4,6,8-11H,5,7H2.
What are the key properties of 1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one?
1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one has a molecular weight of 327.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylphenyl)-3-(5-nitrothiophen-2-yl)propan-1-one is sourced from PubChem (CID 134815851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).