N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

C23H24N4O3S — CID 18581339

IUPACN-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)cc1
InChIInChI=1S/C23H24N4O3S/c1-2-30-18-10-8-17(9-11-18)25-21(28)15-31-22-19-6-3-7-20(19)27(23(29)26-22)14-16-5-4-12-24-13-16/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,25,28)
InChIKeyWKKZRCDFJMUWMQ-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.30
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 18581339) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID18581339
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)cc1
InChIInChI=1S/C23H24N4O3S/c1-2-30-18-10-8-17(9-11-18)25-21(28)15-31-22-19-6-3-7-20(19)27(23(29)26-22)14-16-5-4-12-24-13-16/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,25,28)
InChIKeyWKKZRCDFJMUWMQ-UHFFFAOYSA-N
XLogP3.30
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide (CID 18581339) is N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc(=O)n(Cc3cccnc3)c3c2CCC3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is WKKZRCDFJMUWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-2-30-18-10-8-17(9-11-18)25-21(28)15-31-22-19-6-3-7-20(19)27(23(29)26-22)14-16-5-4-12-24-13-16/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,25,28).
What are the key properties of N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide?
N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 436.54 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[2-oxo-1-(pyridin-3-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 18581339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).