5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one

C14H18BrNOS — CID 112557005

IUPAC5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one
SMILESCC(C)(C)C(CBr)Cn1ccc2sccc2c1=O
InChIInChI=1S/C14H18BrNOS/c1-14(2,3)10(8-15)9-16-6-4-12-11(13(16)17)5-7-18-12/h4-7,10H,8-9H2,1-3H3
InChIKeyIENYSKNJTPGCLQ-UHFFFAOYSA-N
MW328.28 g/mol
LogP4.12
Rot. Bonds3

About 5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one

5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one (PubChem CID 112557005) has the molecular formula C14H18BrNOS and a molecular weight of 328.28 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one
PubChem CID112557005
Molecular FormulaC14H18BrNOS
Molecular Weight328.28 g/mol
Exact Mass327.03
IUPAC Name5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one
SMILESCC(C)(C)C(CBr)Cn1ccc2sccc2c1=O
InChIInChI=1S/C14H18BrNOS/c1-14(2,3)10(8-15)9-16-6-4-12-11(13(16)17)5-7-18-12/h4-7,10H,8-9H2,1-3H3
InChIKeyIENYSKNJTPGCLQ-UHFFFAOYSA-N
XLogP4.12
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one
CID 112557021
5-ethylthieno[3,2-c]pyridin-4-one
CID 115886528
5-[(E)-but-2-enyl]thieno[3,2-c]pyridin-4-one
CID 116626889
5-[2-hydroxy-3-(2-methylpropylamino)propyl]thieno[3,2-c]pyridin-4-one
CID 112557026
5-but-2-ynylthieno[3,2-c]pyridin-4-one
CID 115886548
5-(ethoxymethyl)thieno[3,2-c]pyridin-4-one
CID 104599398
5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 115886597
5-[(4-bromophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 113347683
5-(2-propan-2-ylsulfonylethyl)thieno[3,2-c]pyridin-4-one
CID 106731694
2-(4-oxothieno[3,2-c]pyridin-5-yl)acetamide
CID 115886517
5-[3-(2,6-dimethylmorpholin-4-yl)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one
CID 110017811
3-(4-oxothieno[3,2-c]pyridin-5-yl)propanoic acid
CID 112556961

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one?
The IUPAC name of 5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one (CID 112557005) is 5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one is CC(C)(C)C(CBr)Cn1ccc2sccc2c1=O.
What is the InChIKey of 5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one?
The InChIKey is IENYSKNJTPGCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c1-14(2,3)10(8-15)9-16-6-4-12-11(13(16)17)5-7-18-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one?
5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 328.28 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3,3-dimethylbutyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 112557005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).