5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

C17H15ClN2S — CID 61256577

IUPAC5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESClCc1cc2ccccc2c(N2CCc3sccc3C2)n1
InChIInChI=1S/C17H15ClN2S/c18-10-14-9-12-3-1-2-4-15(12)17(19-14)20-7-5-16-13(11-20)6-8-21-16/h1-4,6,8-9H,5,7,10-11H2
InChIKeyVAXCONAFAYYHCB-UHFFFAOYSA-N
MW314.84 g/mol
LogP4.60
Rot. Bonds2

About 5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 61256577) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID61256577
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESClCc1cc2ccccc2c(N2CCc3sccc3C2)n1
InChIInChI=1S/C17H15ClN2S/c18-10-14-9-12-3-1-2-4-15(12)17(19-14)20-7-5-16-13(11-20)6-8-21-16/h1-4,6,8-9H,5,7,10-11H2
InChIKeyVAXCONAFAYYHCB-UHFFFAOYSA-N
XLogP4.60
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 54.60
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-[6-(chloromethyl)pyrazin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 66466630
3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline
CID 103501472
5-[4-(chloromethyl)-6-methyl-2-pyridinyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 113378829
5-(6-chloro-2,5-dimethylpyrimidin-4-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 63734924
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[3,2-d]pyrimidine
CID 24607532
[5-chloro-6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-pyridinyl]methanol
CID 61252229
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)quinazolin-6-amine
CID 64586865
[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridinyl]methanamine
CID 62299813
[6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 102720959
5-[4-(chloromethyl)-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 28964338
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl(isoquinolin-1-yl)methanone
CID 47084025
[6-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrazin-2-yl]methanamine
CID 66455969

Frequently Asked Questions

What is the IUPAC name of 5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of 5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 61256577) is 5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for 5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for 5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is ClCc1cc2ccccc2c(N2CCc3sccc3C2)n1.
What is the InChIKey of 5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is VAXCONAFAYYHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c18-10-14-9-12-3-1-2-4-15(12)17(19-14)20-7-5-16-13(11-20)6-8-21-16/h1-4,6,8-9H,5,7,10-11H2.
What are the key properties of 5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 314.84 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(chloromethyl)isoquinolin-1-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 61256577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).