[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone

C16H16N2O4S — CID 90632150

IUPAC[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C16H16N2O4S/c19-16(12-3-1-4-13(11-12)18(20)21)17-7-6-15(23-10-8-17)14-5-2-9-22-14/h1-5,9,11,15H,6-8,10H2
InChIKeyHVBPDFOSUOEXHZ-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.51
Rot. Bonds3

About [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone (PubChem CID 90632150) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
PubChem CID90632150
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C16H16N2O4S/c19-16(12-3-1-4-13(11-12)18(20)21)17-7-6-15(23-10-8-17)14-5-2-9-22-14/h1-5,9,11,15H,6-8,10H2
InChIKeyHVBPDFOSUOEXHZ-UHFFFAOYSA-N
XLogP3.51
TPSA76.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
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

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-iodophenyl)methanone
CID 90632289
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90629745
3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 90632074
[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 124671082
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
(2,5-dichlorophenyl)-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 72720400
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-iodophenyl)methanone
CID 90632143
(5-bromofuran-2-yl)-[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 99878861
[(7R)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 124671090
1-[7-(furan-2-yl)-1,4-thiazepane-4-carbonyl]imidazolidin-2-one
CID 90632446
1-[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-2-methoxyethanone
CID 99878807
tert-butyl 7-(furan-2-yl)-1,4-thiazepane-4-carboxylate
CID 90632266

Frequently Asked Questions

What is the IUPAC name of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone (CID 90632150) is [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCSC(c2ccco2)CC1.
What is the InChIKey of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone?
The InChIKey is HVBPDFOSUOEXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-16(12-3-1-4-13(11-12)18(20)21)17-7-6-15(23-10-8-17)14-5-2-9-22-14/h1-5,9,11,15H,6-8,10H2.
What are the key properties of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone?
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone has a molecular weight of 332.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 90632150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).