(2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid

C21H22N6O4S — CID 71715852

IUPAC(2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid
SMILESCOc1cc(C)cc2cc(-c3cc(CN[C@@H](CC(N)=O)C(=O)O)n4ncnc(N)c34)sc12
InChIInChI=1S/C21H22N6O4S/c1-10-3-11-5-16(32-19(11)15(4-10)31-2)13-6-12(27-18(13)20(23)25-9-26-27)8-24-14(21(29)30)7-17(22)28/h3-6,9,14,24H,7-8H2,1-2H3,(H2,22,28)(H,29,30)(H2,23,25,26)/t14-/m0/s1
InChIKeyFEUAOGBOWPTCOM-AWEZNQCLSA-N
MW454.51 g/mol
LogP1.93
Rot. Bonds8

About (2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid (PubChem CID 71715852) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is (2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid
PubChem CID71715852
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name(2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid
SMILESCOc1cc(C)cc2cc(-c3cc(CN[C@@H](CC(N)=O)C(=O)O)n4ncnc(N)c34)sc12
InChIInChI=1S/C21H22N6O4S/c1-10-3-11-5-16(32-19(11)15(4-10)31-2)13-6-12(27-18(13)20(23)25-9-26-27)8-24-14(21(29)30)7-17(22)28/h3-6,9,14,24H,7-8H2,1-2H3,(H2,22,28)(H,29,30)(H2,23,25,26)/t14-/m0/s1
InChIKeyFEUAOGBOWPTCOM-AWEZNQCLSA-N
XLogP1.93
TPSA157.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid (CID 71715852) is (2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid is COc1cc(C)cc2cc(-c3cc(CN[C@@H](CC(N)=O)C(=O)O)n4ncnc(N)c34)sc12.
What is the InChIKey of (2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is FEUAOGBOWPTCOM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-10-3-11-5-16(32-19(11)15(4-10)31-2)13-6-12(27-18(13)20(23)25-9-26-27)8-24-14(21(29)30)7-17(22)28/h3-6,9,14,24H,7-8H2,1-2H3,(H2,22,28)(H,29,30)(H2,23,25,26)/t14-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 454.51 g/mol, XLogP of 1.93, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71715852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).