3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile

C23H22N6O2S — CID 154589034

About 3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile

3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile (PubChem CID 154589034) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 154589034
• Molecular Formula: C23H22N6O2S
• Molecular Weight: 446.54 g/mol
• Exact Mass: 446.15
• IUPAC Name: 3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile
• SMILES: COc1cc(C)cc2cc(-c3cc([C@H]4CCN(C(=O)CC#N)C4)n4ncnc(N)c34)sc12
• InChI: InChI=1S/C23H22N6O2S/c1-13-7-15-9-19(32-22(15)18(8-13)31-2)16-10-17(29-21(16)23(25)26-12-27-29)14-4-6-28(11-14)20(30)3-5-24/h7-10,12,14H,3-4,6,11H2,1-2H3,(H2,25,26,27)/t14-/m0/s1
• InChIKey: WOGHJCKFSIDRME-AWEZNQCLSA-N
• XLogP: 3.74
• TPSA: 109.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.54
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile (CID 154589034) is 3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile.

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

The canonical SMILES for 3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile is COc1cc(C)cc2cc(-c3cc([C@H]4CCN(C(=O)CC#N)C4)n4ncnc(N)c34)sc12.

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

The InChIKey is WOGHJCKFSIDRME-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-13-7-15-9-19(32-22(15)18(8-13)31-2)16-10-17(29-21(16)23(25)26-12-27-29)14-4-6-28(11-14)20(30)3-5-24/h7-10,12,14H,3-4,6,11H2,1-2H3,(H2,25,26,27)/t14-/m0/s1.

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

3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile has a molecular weight of 446.54 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 154589034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).