2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one

C17H21N3O3S — CID 56827407

IUPAC2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nc(=O)ccn2C(C)C)c1C
InChIInChI=1S/C17H21N3O3S/c1-9(2)20-7-6-14(23)19-17(20)24-8-13(22)16-10(3)15(12(5)21)11(4)18-16/h6-7,9,18H,8H2,1-5H3
InChIKeyMJWQOYQFJSSUQO-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.95
Rot. Bonds6

About 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one

2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one (PubChem CID 56827407) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one
PubChem CID56827407
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nc(=O)ccn2C(C)C)c1C
InChIInChI=1S/C17H21N3O3S/c1-9(2)20-7-6-14(23)19-17(20)24-8-13(22)16-10(3)15(12(5)21)11(4)18-16/h6-7,9,18H,8H2,1-5H3
InChIKeyMJWQOYQFJSSUQO-UHFFFAOYSA-N
XLogP2.95
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one 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

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylethanone
CID 33246091
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylethanone
CID 4810563
2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 33338220
2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 35790729
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone
CID 3991478
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124466
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7532099
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone
CID 7855805
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2507533
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24671609
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7955040
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2646946

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one?
The IUPAC name of 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one (CID 56827407) is 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one is CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(=O)ccn2C(C)C)c1C.
What is the InChIKey of 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one?
The InChIKey is MJWQOYQFJSSUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-9(2)20-7-6-14(23)19-17(20)24-8-13(22)16-10(3)15(12(5)21)11(4)18-16/h6-7,9,18H,8H2,1-5H3.
What are the key properties of 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one?
2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one has a molecular weight of 347.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]sulfanyl-1-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 56827407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).