[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate

C19H21NO4S — CID 2108728

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCSc2ccccc2)c1C
InChIInChI=1S/C19H21NO4S/c1-12-18(14(3)21)13(2)20-19(12)16(22)11-24-17(23)9-10-25-15-7-5-4-6-8-15/h4-8,20H,9-11H2,1-3H3
InChIKeyPPYYFSSPGZLAJY-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.74
Rot. Bonds8

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2108728) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2108728
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCSc2ccccc2)c1C
InChIInChI=1S/C19H21NO4S/c1-12-18(14(3)21)13(2)20-19(12)16(22)11-24-17(23)9-10-25-15-7-5-4-6-8-15/h4-8,20H,9-11H2,1-3H3
InChIKeyPPYYFSSPGZLAJY-UHFFFAOYSA-N
XLogP3.74
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate 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 [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2108728) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCSc2ccccc2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is PPYYFSSPGZLAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-12-18(14(3)21)13(2)20-19(12)16(22)11-24-17(23)9-10-25-15-7-5-4-6-8-15/h4-8,20H,9-11H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 359.45 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2108728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).