1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone

C14H13NO3S — CID 79975958

IUPAC1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone
SMILESCCc1ccsc1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO3S/c1-2-11-7-8-19-14(11)13(16)9-10-3-5-12(6-4-10)15(17)18/h3-8H,2,9H2,1H3
InChIKeyKPTVQCVZPGTFHX-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.64
Rot. Bonds5

About 1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone

1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone (PubChem CID 79975958) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone
PubChem CID79975958
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone
SMILESCCc1ccsc1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13NO3S/c1-2-11-7-8-19-14(11)13(16)9-10-3-5-12(6-4-10)15(17)18/h3-8H,2,9H2,1H3
InChIKeyKPTVQCVZPGTFHX-UHFFFAOYSA-N
XLogP3.64
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone (CID 79975958) is 1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone is CCc1ccsc1C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone?
The InChIKey is KPTVQCVZPGTFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-2-11-7-8-19-14(11)13(16)9-10-3-5-12(6-4-10)15(17)18/h3-8H,2,9H2,1H3.
What are the key properties of 1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone?
1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone has a molecular weight of 275.33 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylthiophen-2-yl)-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 79975958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).