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

C24H25N5O2S — CID 154589059

IUPAC1-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](c2cc(-c3sc4c(OC)cc(C)cc4c3C)c3c(N)ncnn23)C1
InChIInChI=1S/C24H25N5O2S/c1-5-20(30)28-7-6-15(11-28)18-10-17(21-24(25)26-12-27-29(18)21)22-14(3)16-8-13(2)9-19(31-4)23(16)32-22/h5,8-10,12,15H,1,6-7,11H2,2-4H3,(H2,25,26,27)/t15-/m0/s1
InChIKeyPXLMGTNYFXPGJW-HNNXBMFYSA-N
MW447.56 g/mol
LogP4.32
Rot. Bonds4

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

1-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 154589059) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-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 Name1-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID154589059
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name1-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](c2cc(-c3sc4c(OC)cc(C)cc4c3C)c3c(N)ncnn23)C1
InChIInChI=1S/C24H25N5O2S/c1-5-20(30)28-7-6-15(11-28)18-10-17(21-24(25)26-12-27-29(18)21)22-14(3)16-8-13(2)9-19(31-4)23(16)32-22/h5,8-10,12,15H,1,6-7,11H2,2-4H3,(H2,25,26,27)/t15-/m0/s1
InChIKeyPXLMGTNYFXPGJW-HNNXBMFYSA-N
XLogP4.32
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-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-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 154589059) is 1-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-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-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-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-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-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)N1CC[C@H](c2cc(-c3sc4c(OC)cc(C)cc4c3C)c3c(N)ncnn23)C1.
What is the InChIKey of 1-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-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 PXLMGTNYFXPGJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-5-20(30)28-7-6-15(11-28)18-10-17(21-24(25)26-12-27-29(18)21)22-14(3)16-8-13(2)9-19(31-4)23(16)32-22/h5,8-10,12,15H,1,6-7,11H2,2-4H3,(H2,25,26,27)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-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 447.56 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-amino-5-(7-methoxy-3,5-dimethyl-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 154589059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).