7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C21H24N4O2S — CID 159698267

IUPAC7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOCc1cc(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn12
InChIInChI=1S/C21H24N4O2S/c1-4-5-6-27-11-15-10-16(19-21(22)23-12-24-25(15)19)18-9-14-7-13(2)8-17(26-3)20(14)28-18/h7-10,12H,4-6,11H2,1-3H3,(H2,22,23,24)
InChIKeyMXHGULGJEOHNNC-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.83
Rot. Bonds7

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

7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 159698267) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID159698267
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCCCOCc1cc(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn12
InChIInChI=1S/C21H24N4O2S/c1-4-5-6-27-11-15-10-16(19-21(22)23-12-24-25(15)19)18-9-14-7-13(2)8-17(26-3)20(14)28-18/h7-10,12H,4-6,11H2,1-3H3,(H2,22,23,24)
InChIKeyMXHGULGJEOHNNC-UHFFFAOYSA-N
XLogP4.83
TPSA74.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 159698267) is 7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCCCOCc1cc(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn12.
What is the InChIKey of 7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is MXHGULGJEOHNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-5-6-27-11-15-10-16(19-21(22)23-12-24-25(15)19)18-9-14-7-13(2)8-17(26-3)20(14)28-18/h7-10,12H,4-6,11H2,1-3H3,(H2,22,23,24).
What are the key properties of 7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 396.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(butoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 159698267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).