5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one

C29H32N2O3S — CID 160929380

IUPAC5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one
SMILESCCc1cc2c(C)nc(C)cn2c1-c1ccc(CCCC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H32N2O3S/c1-5-24-17-28-22(4)30-21(3)18-31(28)29(24)25-13-11-23(12-14-25)7-6-8-26(32)19-35(33,34)27-15-9-20(2)10-16-27/h9-18H,5-8,19H2,1-4H3
InChIKeySTBFNBBONUGMCL-UHFFFAOYSA-N
MW488.65 g/mol
LogP5.85
Rot. Bonds9

About 5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one

5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one (PubChem CID 160929380) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is 5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one.

Molecular Properties

Compound Name5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one
PubChem CID160929380
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Name5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one
SMILESCCc1cc2c(C)nc(C)cn2c1-c1ccc(CCCC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H32N2O3S/c1-5-24-17-28-22(4)30-21(3)18-31(28)29(24)25-13-11-23(12-14-25)7-6-8-26(32)19-35(33,34)27-15-9-20(2)10-16-27/h9-18H,5-8,19H2,1-4H3
InChIKeySTBFNBBONUGMCL-UHFFFAOYSA-N
XLogP5.85
TPSA68.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one 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 5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one?
The IUPAC name of 5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one (CID 160929380) is 5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one.
What is the SMILES notation for 5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one?
The canonical SMILES for 5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one is CCc1cc2c(C)nc(C)cn2c1-c1ccc(CCCC(=O)CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one?
The InChIKey is STBFNBBONUGMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-5-24-17-28-22(4)30-21(3)18-31(28)29(24)25-13-11-23(12-14-25)7-6-8-26(32)19-35(33,34)27-15-9-20(2)10-16-27/h9-18H,5-8,19H2,1-4H3.
What are the key properties of 5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one?
5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one has a molecular weight of 488.65 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-ethyl-1,3-dimethylpyrrolo[1,2-a]pyrazin-6-yl)phenyl]-1-(4-methylphenyl)sulfonylpentan-2-one is sourced from PubChem (CID 160929380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).