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

C21H20N6O2S — CID 171409091

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

1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 171409091) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 171409091
• Molecular Formula: C21H20N6O2S
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.14
• IUPAC Name: 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(c2nc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnn23)C1
• InChI: InChI=1S/C21H20N6O2S/c1-4-16(28)26-8-13(9-26)21-25-17(18-20(22)23-10-24-27(18)21)15-7-12-5-11(2)6-14(29-3)19(12)30-15/h4-7,10,13H,1,8-9H2,2-3H3,(H2,22,23,24)
• InChIKey: ULGZNUQWNZGMTI-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.50
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one (CID 171409091) is 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2nc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnn23)C1.

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

The InChIKey is ULGZNUQWNZGMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-4-16(28)26-8-13(9-26)21-25-17(18-20(22)23-10-24-27(18)21)15-7-12-5-11(2)6-14(29-3)19(12)30-15/h4-7,10,13H,1,8-9H2,2-3H3,(H2,22,23,24).

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

1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 420.50 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171409091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).