2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

C20H25N3O4S — CID 41245786

IUPAC2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccccc1CCNC(=O)CSc1nc(=O)n(CCO)c2c1CCC2
InChIInChI=1S/C20H25N3O4S/c1-27-17-8-3-2-5-14(17)9-10-21-18(25)13-28-19-15-6-4-7-16(15)23(11-12-24)20(26)22-19/h2-3,5,8,24H,4,6-7,9-13H2,1H3,(H,21,25)
InChIKeyNECBSCKIWRKGKL-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.18
Rot. Bonds9

About 2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide (PubChem CID 41245786) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
PubChem CID41245786
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccccc1CCNC(=O)CSc1nc(=O)n(CCO)c2c1CCC2
InChIInChI=1S/C20H25N3O4S/c1-27-17-8-3-2-5-14(17)9-10-21-18(25)13-28-19-15-6-4-7-16(15)23(11-12-24)20(26)22-19/h2-3,5,8,24H,4,6-7,9-13H2,1H3,(H,21,25)
InChIKeyNECBSCKIWRKGKL-UHFFFAOYSA-N
XLogP1.18
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 41245874
N-(2,5-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245727
methyl 4-[[2-[[1-(2-hydroxyethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 41245867
N-[(2-methoxyphenyl)methyl]-2-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7185242
N-(2,4-dimethoxyphenyl)-2-[[1-(3-hydroxypropyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41246005
N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245715
N-(3-fluoro-4-methylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18588217
N-(3-chloro-2-methylphenyl)-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41245807
N-[2-(2-methoxyphenyl)ethyl]-2-phenylsulfanylacetamide
CID 26777809
N-cyclohexyl-2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18588190
N-[2-(2-methoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112766496
methyl 4-[[2-[[1-(3-hydroxypropyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetyl]amino]benzoate
CID 41246184

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide (CID 41245786) is 2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide is COc1ccccc1CCNC(=O)CSc1nc(=O)n(CCO)c2c1CCC2.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
The InChIKey is NECBSCKIWRKGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-27-17-8-3-2-5-14(17)9-10-21-18(25)13-28-19-15-6-4-7-16(15)23(11-12-24)20(26)22-19/h2-3,5,8,24H,4,6-7,9-13H2,1H3,(H,21,25).
What are the key properties of 2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide?
2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide has a molecular weight of 403.50 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 41245786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).