2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide

C18H21N3O2S — CID 7748407

IUPAC2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
SMILESCSc1nc2c(c(=O)n1CC(=O)N[C@@H](C)c1ccccc1)CCC2
InChIInChI=1S/C18H21N3O2S/c1-12(13-7-4-3-5-8-13)19-16(22)11-21-17(23)14-9-6-10-15(14)20-18(21)24-2/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyOKWLBYSQRUTWCM-LBPRGKRZSA-N
MW343.45 g/mol
LogP2.33
Rot. Bonds5

About 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide

2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 7748407) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
PubChem CID7748407
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
SMILESCSc1nc2c(c(=O)n1CC(=O)N[C@@H](C)c1ccccc1)CCC2
InChIInChI=1S/C18H21N3O2S/c1-12(13-7-4-3-5-8-13)19-16(22)11-21-17(23)14-9-6-10-15(14)20-18(21)24-2/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyOKWLBYSQRUTWCM-LBPRGKRZSA-N
XLogP2.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(4-phenoxyphenyl)acetamide
CID 7748377
2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)-N-(1-phenylethyl)acetamide
CID 75465727
2-[4-(2-chlorophenyl)-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]-N-(1-phenylethyl)acetamide
CID 4187322
2-(3-methyl-2-oxoquinolin-1-yl)-N-(1-phenylethyl)acetamide
CID 110680331
2-[4-methyl-6-oxo-2-(2-phenylethylsulfanyl)pyrimidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7748800
N,N-diethyl-2-[4-oxo-2-(2-phenylethylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetamide
CID 7748850
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(1-phenylethyl)acetamide
CID 108794915
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 92742582
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(1-phenylethyl)acetamide
CID 50758002
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7104065
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 7453878
3-ethyl-2-(2-phenylethylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748824

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide (CID 7748407) is 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide is CSc1nc2c(c(=O)n1CC(=O)N[C@@H](C)c1ccccc1)CCC2.
What is the InChIKey of 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is OKWLBYSQRUTWCM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12(13-7-4-3-5-8-13)19-16(22)11-21-17(23)14-9-6-10-15(14)20-18(21)24-2/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,19,22)/t12-/m0/s1.
What are the key properties of 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide?
2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 343.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 7748407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).