2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione

C18H22N2O4S — CID 140589448

IUPAC2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione
SMILESCCCCCCSc1ccc(C2CC(=O)C=CC(=O)N2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O4S/c1-2-3-4-5-10-25-17-8-6-13(11-16(17)20(23)24)15-12-14(21)7-9-18(22)19-15/h6-9,11,15H,2-5,10,12H2,1H3,(H,19,22)
InChIKeySOYHVXINRAYYDV-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.95
Rot. Bonds8

About 2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione

2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione (PubChem CID 140589448) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione.

Molecular Properties

Compound Name2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione
PubChem CID140589448
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione
SMILESCCCCCCSc1ccc(C2CC(=O)C=CC(=O)N2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O4S/c1-2-3-4-5-10-25-17-8-6-13(11-16(17)20(23)24)15-12-14(21)7-9-18(22)19-15/h6-9,11,15H,2-5,10,12H2,1H3,(H,19,22)
InChIKeySOYHVXINRAYYDV-UHFFFAOYSA-N
XLogP3.95
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione 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 2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione?
The IUPAC name of 2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione (CID 140589448) is 2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione.
What is the SMILES notation for 2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione?
The canonical SMILES for 2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione is CCCCCCSc1ccc(C2CC(=O)C=CC(=O)N2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione?
The InChIKey is SOYHVXINRAYYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-2-3-4-5-10-25-17-8-6-13(11-16(17)20(23)24)15-12-14(21)7-9-18(22)19-15/h6-9,11,15H,2-5,10,12H2,1H3,(H,19,22).
What are the key properties of 2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione?
2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione has a molecular weight of 362.45 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylsulfanyl-3-nitrophenyl)-2,3-dihydro-1H-azepine-4,7-dione is sourced from PubChem (CID 140589448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).