4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C18H22N2O2S — CID 35572536

IUPAC4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCOCCCn1c2c(c(SCc3ccccc3)nc1=O)CCC2
InChIInChI=1S/C18H22N2O2S/c1-22-12-6-11-20-16-10-5-9-15(16)17(19-18(20)21)23-13-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3
InChIKeyMXSNLIQQZONREW-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.06
Rot. Bonds7

About 4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 35572536) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID35572536
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCOCCCn1c2c(c(SCc3ccccc3)nc1=O)CCC2
InChIInChI=1S/C18H22N2O2S/c1-22-12-6-11-20-16-10-5-9-15(16)17(19-18(20)21)23-13-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3
InChIKeyMXSNLIQQZONREW-UHFFFAOYSA-N
XLogP3.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 35572536) is 4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is COCCCn1c2c(c(SCc3ccccc3)nc1=O)CCC2.
What is the InChIKey of 4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is MXSNLIQQZONREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-22-12-6-11-20-16-10-5-9-15(16)17(19-18(20)21)23-13-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3.
What are the key properties of 4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 330.45 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 35572536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).