[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate

C26H27ClN4O7S — CID 45279149

IUPAC[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate
SMILESCCS(=O)(=O)C[C@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC)OC(=O)CN
InChIInChI=1S/C26H27ClN4O7S/c1-3-39(34,35)15-21(38-25(32)12-28)14-37-23-9-8-20(11-24(23)36-2)30-16-29-31-13-18(10-22(31)26(30)33)17-4-6-19(27)7-5-17/h4-11,13,16,21H,3,12,14-15,28H2,1-2H3/t21-/m0/s1
InChIKeyMLFITEKLUGRYDW-NRFANRHFSA-N
MW575.04 g/mol
LogP2.50
Rot. Bonds11

About [(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate

[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate (PubChem CID 45279149) has the molecular formula C26H27ClN4O7S and a molecular weight of 575.04 g/mol. Its IUPAC name is [(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate
PubChem CID45279149
Molecular FormulaC26H27ClN4O7S
Molecular Weight575.04 g/mol
Exact Mass574.13
IUPAC Name[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate
SMILESCCS(=O)(=O)C[C@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC)OC(=O)CN
InChIInChI=1S/C26H27ClN4O7S/c1-3-39(34,35)15-21(38-25(32)12-28)14-37-23-9-8-20(11-24(23)36-2)30-16-29-31-13-18(10-22(31)26(30)33)17-4-6-19(27)7-5-17/h4-11,13,16,21H,3,12,14-15,28H2,1-2H3/t21-/m0/s1
InChIKeyMLFITEKLUGRYDW-NRFANRHFSA-N
XLogP2.50
TPSA144.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.04
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate?
The IUPAC name of [(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate (CID 45279149) is [(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate.
What is the SMILES notation for [(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate?
The canonical SMILES for [(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate is CCS(=O)(=O)C[C@H](COc1ccc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)cc1OC)OC(=O)CN.
What is the InChIKey of [(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate?
The InChIKey is MLFITEKLUGRYDW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27ClN4O7S/c1-3-39(34,35)15-21(38-25(32)12-28)14-37-23-9-8-20(11-24(23)36-2)30-16-29-31-13-18(10-22(31)26(30)33)17-4-6-19(27)7-5-17/h4-11,13,16,21H,3,12,14-15,28H2,1-2H3/t21-/m0/s1.
What are the key properties of [(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate?
[(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate has a molecular weight of 575.04 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[6-(4-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl]-2-methoxyphenoxy]-3-ethylsulfonylpropan-2-yl] 2-aminoacetate is sourced from PubChem (CID 45279149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).