2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid

C27H26N2O4S — CID 142057433

IUPAC2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
SMILESC=Cc1ccc(-c2ccccc2Cc2c(CC)c(C(C)=O)c3c(OCC(=O)O)nc(C)cn23)s1
InChIInChI=1S/C27H26N2O4S/c1-5-19-11-12-23(34-19)21-10-8-7-9-18(21)13-22-20(6-2)25(17(4)30)26-27(33-15-24(31)32)28-16(3)14-29(22)26/h5,7-12,14H,1,6,13,15H2,2-4H3,(H,31,32)
InChIKeySGBNLIRWQJEVSK-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.83
Rot. Bonds9

About 2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid

2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid (PubChem CID 142057433) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
PubChem CID142057433
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
SMILESC=Cc1ccc(-c2ccccc2Cc2c(CC)c(C(C)=O)c3c(OCC(=O)O)nc(C)cn23)s1
InChIInChI=1S/C27H26N2O4S/c1-5-19-11-12-23(34-19)21-10-8-7-9-18(21)13-22-20(6-2)25(17(4)30)26-27(33-15-24(31)32)28-16(3)14-29(22)26/h5,7-12,14H,1,6,13,15H2,2-4H3,(H,31,32)
InChIKeySGBNLIRWQJEVSK-UHFFFAOYSA-N
XLogP5.83
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[8-carbamoyl-7-ethyl-3-methyl-6-[(4-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
CID 10160635
2-[7-ethyl-3-methyl-1-(2-methylperoxyethoxy)-6-[(2-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-8-yl]-2-oxoacetamide
CID 21350114
2-(6-benzyl-3-methyl-8-oxaldehydoyl-7-propylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 142104503
2-[6-[(2-cyclopentylphenyl)methyl]-7-ethyl-8-formyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
CID 89324473
2-(6,7-dibenzyl-3-methyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 10139239
2-(3,6-dibenzyl-7-ethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 22449253
2-(8-acetyl-7-ethyl-3,6-dimethylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid;butane;formamide;(2Z,4Z)-5-methylocta-2,4-diene
CID 142170578
2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 22449258
2-[2-ethyl-1-(oxaldehydoylamino)-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetic acid
CID 54321841
2-[[carboxy(hydroxy)methyl]-[2-[8-(carboxymethoxy)-2-ethyl-3-[(2-phenylphenyl)methyl]indolizin-1-yl]-2-oxoacetyl]amino]-2-hydroxyacetic acid
CID 57001061
2-[6-benzyl-3-methyl-7-(2-methylpropyl)-1-[2-oxo-2-(propan-2-ylsulfonylamino)ethoxy]pyrrolo[1,2-a]pyrazin-8-yl]acetamide
CID 10279378
2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate
CID 18771215

Frequently Asked Questions

What is the IUPAC name of 2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid?
The IUPAC name of 2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid (CID 142057433) is 2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid?
The canonical SMILES for 2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid is C=Cc1ccc(-c2ccccc2Cc2c(CC)c(C(C)=O)c3c(OCC(=O)O)nc(C)cn23)s1.
What is the InChIKey of 2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid?
The InChIKey is SGBNLIRWQJEVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-5-19-11-12-23(34-19)21-10-8-7-9-18(21)13-22-20(6-2)25(17(4)30)26-27(33-15-24(31)32)28-16(3)14-29(22)26/h5,7-12,14H,1,6,13,15H2,2-4H3,(H,31,32).
What are the key properties of 2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid?
2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid has a molecular weight of 474.58 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-acetyl-6-[[2-(5-ethenylthiophen-2-yl)phenyl]methyl]-7-ethyl-3-methylpyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid is sourced from PubChem (CID 142057433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).