1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C22H21N5O2S — CID 149358456

About 1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 149358456) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 149358456
• Molecular Formula: C22H21N5O2S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.14
• IUPAC Name: 1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2cc(-c3cc4cccc(OC)c4s3)c3c(N)ncnn23)C1
• InChI: InChI=1S/C22H21N5O2S/c1-3-19(28)26-8-7-14(11-26)16-10-15(20-22(23)24-12-25-27(16)20)18-9-13-5-4-6-17(29-2)21(13)30-18/h3-6,9-10,12,14H,1,7-8,11H2,2H3,(H2,23,24,25)
• InChIKey: YHKWLQIUHBLDIR-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 149358456) is 1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc(-c3cc4cccc(OC)c4s3)c3c(N)ncnn23)C1.

What is the InChIKey of 1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is YHKWLQIUHBLDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-3-19(28)26-8-7-14(11-26)16-10-15(20-22(23)24-12-25-27(16)20)18-9-13-5-4-6-17(29-2)21(13)30-18/h3-6,9-10,12,14H,1,7-8,11H2,2H3,(H2,23,24,25).

What are the key properties of 1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 419.51 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-5-(7-methoxy-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 149358456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).