1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone

C17H21N3OS — CID 110656705

IUPAC1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCc1cc(C(=O)CSc2ncccn2)c(C)n1C1CCCC1
InChIInChI=1S/C17H21N3OS/c1-12-10-15(13(2)20(12)14-6-3-4-7-14)16(21)11-22-17-18-8-5-9-19-17/h5,8-10,14H,3-4,6-7,11H2,1-2H3
InChIKeyNKHJRFKMZMJZNZ-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.99
Rot. Bonds5

About 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone

1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 110656705) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID110656705
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCc1cc(C(=O)CSc2ncccn2)c(C)n1C1CCCC1
InChIInChI=1S/C17H21N3OS/c1-12-10-15(13(2)20(12)14-6-3-4-7-14)16(21)11-22-17-18-8-5-9-19-17/h5,8-10,14H,3-4,6-7,11H2,1-2H3
InChIKeyNKHJRFKMZMJZNZ-UHFFFAOYSA-N
XLogP3.99
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 110656692
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
CID 7600448
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 110656740
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 17437501
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-phenoxyethanone
CID 110656364
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 112778693
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2515214
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4856352
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 4822078
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595088
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 52889085
dimethyl 5-[2,5-dimethyl-3-(2-pyrimidin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 18079245

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone (CID 110656705) is 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone is Cc1cc(C(=O)CSc2ncccn2)c(C)n1C1CCCC1.
What is the InChIKey of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is NKHJRFKMZMJZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-12-10-15(13(2)20(12)14-6-3-4-7-14)16(21)11-22-17-18-8-5-9-19-17/h5,8-10,14H,3-4,6-7,11H2,1-2H3.
What are the key properties of 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone?
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 315.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 110656705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).