6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H30N6O2S — CID 71612126

IUPAC6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1
InChIInChI=1S/C24H30N6O2S/c1-4-32-13-17-18(12-29-7-5-26-6-8-29)30-22(24(25)27-14-28-30)21(17)20-11-16-9-15(2)10-19(31-3)23(16)33-20/h9-11,14,26H,4-8,12-13H2,1-3H3,(H2,25,27,28)
InChIKeyQPQVFVWZSRRLKL-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.45
Rot. Bonds7

About 6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 71612126) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID71612126
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC Name6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1
InChIInChI=1S/C24H30N6O2S/c1-4-32-13-17-18(12-29-7-5-26-6-8-29)30-22(24(25)27-14-28-30)21(17)20-11-16-9-15(2)10-19(31-3)23(16)33-20/h9-11,14,26H,4-8,12-13H2,1-3H3,(H2,25,27,28)
InChIKeyQPQVFVWZSRRLKL-UHFFFAOYSA-N
XLogP3.45
TPSA89.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 71612126) is 6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCOCc1c(-c2cc3cc(C)cc(OC)c3s2)c2c(N)ncnn2c1CN1CCNCC1.
What is the InChIKey of 6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QPQVFVWZSRRLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-4-32-13-17-18(12-29-7-5-26-6-8-29)30-22(24(25)27-14-28-30)21(17)20-11-16-9-15(2)10-19(31-3)23(16)33-20/h9-11,14,26H,4-8,12-13H2,1-3H3,(H2,25,27,28).
What are the key properties of 6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 466.61 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 71612126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).