5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile

C15H13BrN2S — CID 114063518

IUPAC5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
SMILESN#Cc1cc(CBr)ccc1N1CCc2sccc2C1
InChIInChI=1S/C15H13BrN2S/c16-8-11-1-2-14(13(7-11)9-17)18-5-3-15-12(10-18)4-6-19-15/h1-2,4,6-7H,3,5,8,10H2
InChIKeyDMMDPROEQLSYFB-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.08
Rot. Bonds2

About 5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile

5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile (PubChem CID 114063518) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile.

Molecular Properties

Compound Name5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
PubChem CID114063518
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
SMILESN#Cc1cc(CBr)ccc1N1CCc2sccc2C1
InChIInChI=1S/C15H13BrN2S/c16-8-11-1-2-14(13(7-11)9-17)18-5-3-15-12(10-18)4-6-19-15/h1-2,4,6-7H,3,5,8,10H2
InChIKeyDMMDPROEQLSYFB-UHFFFAOYSA-N
XLogP4.08
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
CID 113238331
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-methylbenzonitrile
CID 114016751
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60711063
5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 28964338
3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoic acid
CID 82800897
2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
CID 144634503
5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 114063537
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-fluorophenyl]ethanamine
CID 55237151
4-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)aniline
CID 115468438
4-(bromomethyl)benzene-1,2-dicarbonitrile
CID 18779776
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide
CID 26040101
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-(trifluoromethyl)aniline
CID 16774509

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile?
The IUPAC name of 5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile (CID 114063518) is 5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile.
What is the SMILES notation for 5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile?
The canonical SMILES for 5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile is N#Cc1cc(CBr)ccc1N1CCc2sccc2C1.
What is the InChIKey of 5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile?
The InChIKey is DMMDPROEQLSYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c16-8-11-1-2-14(13(7-11)9-17)18-5-3-15-12(10-18)4-6-19-15/h1-2,4,6-7H,3,5,8,10H2.
What are the key properties of 5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile?
5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile has a molecular weight of 333.25 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile is sourced from PubChem (CID 114063518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).