2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

C17H21NOS2 — CID 90632868

IUPAC2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(C1CC2C=CC1C2)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C17H21NOS2/c19-17(14-11-12-3-4-13(14)10-12)18-6-5-16(21-9-7-18)15-2-1-8-20-15/h1-4,8,12-14,16H,5-7,9-11H2
InChIKeyBLDGKKFYKAAIKI-UHFFFAOYSA-N
MW319.50 g/mol
LogP3.97
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone

2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (PubChem CID 90632868) has the molecular formula C17H21NOS2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
PubChem CID90632868
Molecular FormulaC17H21NOS2
Molecular Weight319.50 g/mol
Exact Mass319.11
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
SMILESO=C(C1CC2C=CC1C2)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C17H21NOS2/c19-17(14-11-12-3-4-13(14)10-12)18-6-5-16(21-9-7-18)15-2-1-8-20-15/h1-4,8,12-14,16H,5-7,9-11H2
InChIKeyBLDGKKFYKAAIKI-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone with MolForge

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Related Compounds

[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
CID 90630802
N,N-diethyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633015
2,2-diphenyl-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632738
N-propan-2-yl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90633001
3-[2-oxo-2-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethyl]-1,3-oxazolidin-2-one
CID 90632921
N-cyclohexyl-7-thiophen-2-yl-1,4-thiazepane-4-carboxamide
CID 90632960
5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one
CID 90632577
(5-bromofuran-2-yl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632750
4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812
2-(2,4-difluorophenyl)-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632904
1H-indol-2-yl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632581
(4-morpholin-4-ylphenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632920

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone (CID 90632868) is 2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is O=C(C1CC2C=CC1C2)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
The InChIKey is BLDGKKFYKAAIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS2/c19-17(14-11-12-3-4-13(14)10-12)18-6-5-16(21-9-7-18)15-2-1-8-20-15/h1-4,8,12-14,16H,5-7,9-11H2.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone?
2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone has a molecular weight of 319.50 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90632868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).