2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone

C12H8ClFN4OS — CID 162510477

IUPAC2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone
SMILESO=C(Cn1nnc(CCl)n1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H8ClFN4OS/c13-5-12-15-17-18(16-12)6-9(19)11-3-7-1-2-8(14)4-10(7)20-11/h1-4H,5-6H2
InChIKeyOOBMNVAYFBXRGG-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.65
Rot. Bonds4

About 2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone

2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone (PubChem CID 162510477) has the molecular formula C12H8ClFN4OS and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone
PubChem CID162510477
Molecular FormulaC12H8ClFN4OS
Molecular Weight310.74 g/mol
Exact Mass310.01
IUPAC Name2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone
SMILESO=C(Cn1nnc(CCl)n1)c1cc2ccc(F)cc2s1
InChIInChI=1S/C12H8ClFN4OS/c13-5-12-15-17-18(16-12)6-9(19)11-3-7-1-2-8(14)4-10(7)20-11/h1-4H,5-6H2
InChIKeyOOBMNVAYFBXRGG-UHFFFAOYSA-N
XLogP2.65
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)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 2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone (CID 162510477) is 2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone is O=C(Cn1nnc(CCl)n1)c1cc2ccc(F)cc2s1.
What is the InChIKey of 2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone?
The InChIKey is OOBMNVAYFBXRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4OS/c13-5-12-15-17-18(16-12)6-9(19)11-3-7-1-2-8(14)4-10(7)20-11/h1-4H,5-6H2.
What are the key properties of 2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone?
2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone has a molecular weight of 310.74 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)tetrazol-2-yl]-1-(6-fluoro-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 162510477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).