5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine

C14H13Cl2NO2S2 — CID 107090927

IUPAC5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESO=S(=O)(c1ccc(CCl)c(Cl)c1)N1CCc2sccc2C1
InChIInChI=1S/C14H13Cl2NO2S2/c15-8-10-1-2-12(7-13(10)16)21(18,19)17-5-3-14-11(9-17)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2
InChIKeyDUZFTPSSQZVHCI-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.89
Rot. Bonds3

About 5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine

5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 107090927) has the molecular formula C14H13Cl2NO2S2 and a molecular weight of 362.30 g/mol. Its IUPAC name is 5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID107090927
Molecular FormulaC14H13Cl2NO2S2
Molecular Weight362.30 g/mol
Exact Mass360.98
IUPAC Name5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESO=S(=O)(c1ccc(CCl)c(Cl)c1)N1CCc2sccc2C1
InChIInChI=1S/C14H13Cl2NO2S2/c15-8-10-1-2-12(7-13(10)16)21(18,19)17-5-3-14-11(9-17)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2
InChIKeyDUZFTPSSQZVHCI-UHFFFAOYSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine 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

3-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1H-pyridin-2-one
CID 64607284
5-(4-ethylsulfonylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 55903519
5-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 47138851
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 107091043
5-(chloromethylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 63666976
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-4-ethylpiperidine
CID 107091042
1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]ethanamine
CID 43105459
4,5-dichloro-2-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]pyridazin-3-one
CID 31535145
5-[(3,4-dichlorophenyl)methylsulfonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 56514315
1-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 107091103
4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline
CID 61112259
methyl 2-bromo-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoate
CID 55922970

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of 5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 107090927) is 5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for 5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for 5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine is O=S(=O)(c1ccc(CCl)c(Cl)c1)N1CCc2sccc2C1.
What is the InChIKey of 5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is DUZFTPSSQZVHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S2/c15-8-10-1-2-12(7-13(10)16)21(18,19)17-5-3-14-11(9-17)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2.
What are the key properties of 5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 362.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 107090927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).