N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine

C17H15N5O2S — CID 161001470

IUPACN-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine
SMILESCOc1cc(C)cc2cc(-c3cc(C=NO)n4ncnc(N)c34)sc12
InChIInChI=1S/C17H15N5O2S/c1-9-3-10-5-14(25-16(10)13(4-9)24-2)12-6-11(7-21-23)22-15(12)17(18)19-8-20-22/h3-8,23H,1-2H3,(H2,18,19,20)
InChIKeyTVXXUFOFEFNMOX-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.32
Rot. Bonds3

About N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine

N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine (PubChem CID 161001470) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine
PubChem CID161001470
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC NameN-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine
SMILESCOc1cc(C)cc2cc(-c3cc(C=NO)n4ncnc(N)c34)sc12
InChIInChI=1S/C17H15N5O2S/c1-9-3-10-5-14(25-16(10)13(4-9)24-2)12-6-11(7-21-23)22-15(12)17(18)19-8-20-22/h3-8,23H,1-2H3,(H2,18,19,20)
InChIKeyTVXXUFOFEFNMOX-UHFFFAOYSA-N
XLogP3.32
TPSA98.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine (CID 161001470) is N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine is COc1cc(C)cc2cc(-c3cc(C=NO)n4ncnc(N)c34)sc12.
What is the InChIKey of N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine?
The InChIKey is TVXXUFOFEFNMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-9-3-10-5-14(25-16(10)13(4-9)24-2)12-6-11(7-21-23)22-15(12)17(18)19-8-20-22/h3-8,23H,1-2H3,(H2,18,19,20).
What are the key properties of N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine?
N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine has a molecular weight of 353.41 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylidene]hydroxylamine is sourced from PubChem (CID 161001470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).