6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride

C17H16Cl2N4OS — CID 118876203

IUPAC6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride
SMILESCOc1cc(C)cc2cc(-c3c(CCl)cn4ncnc(N)c34)sc12.Cl
InChIInChI=1S/C17H15ClN4OS.ClH/c1-9-3-10-5-13(24-16(10)12(4-9)23-2)14-11(6-18)7-22-15(14)17(19)20-8-21-22;/h3-5,7-8H,6H2,1-2H3,(H2,19,20,21);1H
InChIKeyYSLDORFGRUFUPY-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.67
Rot. Bonds3

About 6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride

6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride (PubChem CID 118876203) has the molecular formula C17H16Cl2N4OS and a molecular weight of 395.32 g/mol. Its IUPAC name is 6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride.

Molecular Properties

Compound Name6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride
PubChem CID118876203
Molecular FormulaC17H16Cl2N4OS
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride
SMILESCOc1cc(C)cc2cc(-c3c(CCl)cn4ncnc(N)c34)sc12.Cl
InChIInChI=1S/C17H15ClN4OS.ClH/c1-9-3-10-5-13(24-16(10)12(4-9)23-2)14-11(6-18)7-22-15(14)17(19)20-8-21-22;/h3-5,7-8H,6H2,1-2H3,(H2,19,20,21);1H
InChIKeyYSLDORFGRUFUPY-UHFFFAOYSA-N
XLogP4.67
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride?
The IUPAC name of 6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride (CID 118876203) is 6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride.
What is the SMILES notation for 6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride?
The canonical SMILES for 6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride is COc1cc(C)cc2cc(-c3c(CCl)cn4ncnc(N)c34)sc12.Cl.
What is the InChIKey of 6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride?
The InChIKey is YSLDORFGRUFUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS.ClH/c1-9-3-10-5-13(24-16(10)12(4-9)23-2)14-11(6-18)7-22-15(14)17(19)20-8-21-22;/h3-5,7-8H,6H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride?
6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride has a molecular weight of 395.32 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;hydrochloride is sourced from PubChem (CID 118876203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).