4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one

C21H21ClN6O2S — CID 71580718

IUPAC4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one
SMILESCOc1cc(C)cc2cc(-c3c(CN4CCNC(=O)C4)c(Cl)n4ncnc(N)c34)sc12
InChIInChI=1S/C21H21ClN6O2S/c1-11-5-12-7-15(31-19(12)14(6-11)30-2)17-13(8-27-4-3-24-16(29)9-27)20(22)28-18(17)21(23)25-10-26-28/h5-7,10H,3-4,8-9H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeyKXKRDLMFFZNYPD-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.10
Rot. Bonds4

About 4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one

4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one (PubChem CID 71580718) has the molecular formula C21H21ClN6O2S and a molecular weight of 456.96 g/mol. Its IUPAC name is 4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one
PubChem CID71580718
Molecular FormulaC21H21ClN6O2S
Molecular Weight456.96 g/mol
Exact Mass456.11
IUPAC Name4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one
SMILESCOc1cc(C)cc2cc(-c3c(CN4CCNC(=O)C4)c(Cl)n4ncnc(N)c34)sc12
InChIInChI=1S/C21H21ClN6O2S/c1-11-5-12-7-15(31-19(12)14(6-11)30-2)17-13(8-27-4-3-24-16(29)9-27)20(22)28-18(17)21(23)25-10-26-28/h5-7,10H,3-4,8-9H2,1-2H3,(H,24,29)(H2,23,25,26)
InChIKeyKXKRDLMFFZNYPD-UHFFFAOYSA-N
XLogP3.10
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one?
The IUPAC name of 4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one (CID 71580718) is 4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one?
The canonical SMILES for 4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one is COc1cc(C)cc2cc(-c3c(CN4CCNC(=O)C4)c(Cl)n4ncnc(N)c34)sc12.
What is the InChIKey of 4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one?
The InChIKey is KXKRDLMFFZNYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2S/c1-11-5-12-7-15(31-19(12)14(6-11)30-2)17-13(8-27-4-3-24-16(29)9-27)20(22)28-18(17)21(23)25-10-26-28/h5-7,10H,3-4,8-9H2,1-2H3,(H,24,29)(H2,23,25,26).
What are the key properties of 4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one?
4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one has a molecular weight of 456.96 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-7-chloro-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-2-one is sourced from PubChem (CID 71580718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).