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

C18H21ClN2O2S — CID 35574843

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCOCCCn1c2c(c(SCc3ccc(Cl)cc3)nc1=O)CCC2
InChIInChI=1S/C18H21ClN2O2S/c1-23-11-3-10-21-16-5-2-4-15(16)17(20-18(21)22)24-12-13-6-8-14(19)9-7-13/h6-9H,2-5,10-12H2,1H3
InChIKeyVIPRRFOAOZMXLX-UHFFFAOYSA-N
MW364.90 g/mol
LogP3.71
Rot. Bonds7

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

4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 35574843) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID35574843
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESCOCCCn1c2c(c(SCc3ccc(Cl)cc3)nc1=O)CCC2
InChIInChI=1S/C18H21ClN2O2S/c1-23-11-3-10-21-16-5-2-4-15(16)17(20-18(21)22)24-12-13-6-8-14(19)9-7-13/h6-9H,2-5,10-12H2,1H3
InChIKeyVIPRRFOAOZMXLX-UHFFFAOYSA-N
XLogP3.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 35574843) is 4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is COCCCn1c2c(c(SCc3ccc(Cl)cc3)nc1=O)CCC2.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is VIPRRFOAOZMXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-23-11-3-10-21-16-5-2-4-15(16)17(20-18(21)22)24-12-13-6-8-14(19)9-7-13/h6-9H,2-5,10-12H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 364.90 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-1-(3-methoxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 35574843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).