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

C23H23N5O3S — CID 147804627

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

1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 147804627) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 147804627
• Molecular Formula: C23H23N5O3S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: 1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@](O)(c2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnn23)C1
• InChI: InChI=1S/C23H23N5O3S/c1-4-19(29)27-6-5-23(30,11-27)18-10-15(20-22(24)25-12-26-28(18)20)17-9-14-7-13(2)8-16(31-3)21(14)32-17/h4,7-10,12,30H,1,5-6,11H2,2-3H3,(H2,24,25,26)/t23-/m1/s1
• InChIKey: HMEFMVQEGNYTDS-HSZRJFAPSA-N
• XLogP: 3.12
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
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-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one (CID 147804627) is 1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@](O)(c2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnn23)C1.

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

The InChIKey is HMEFMVQEGNYTDS-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-4-19(29)27-6-5-23(30,11-27)18-10-15(20-22(24)25-12-26-28(18)20)17-9-14-7-13(2)8-16(31-3)21(14)32-17/h4,7-10,12,30H,1,5-6,11H2,2-3H3,(H2,24,25,26)/t23-/m1/s1.

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

1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 449.54 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 147804627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).