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

C21H18Cl2N2OS — CID 7748660

IUPAC2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3ccccc3)n1Cc1ccc(Cl)c(Cl)c1)CCC2
InChIInChI=1S/C21H18Cl2N2OS/c22-17-10-9-15(11-18(17)23)12-25-20(26)16-7-4-8-19(16)24-21(25)27-13-14-5-2-1-3-6-14/h1-3,5-6,9-11H,4,7-8,12-13H2
InChIKeyAKGKYHBAEFKURQ-UHFFFAOYSA-N
MW417.36 g/mol
LogP5.38
Rot. Bonds5

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

2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 7748660) has the molecular formula C21H18Cl2N2OS and a molecular weight of 417.36 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
PubChem CID7748660
Molecular FormulaC21H18Cl2N2OS
Molecular Weight417.36 g/mol
Exact Mass416.05
IUPAC Name2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3ccccc3)n1Cc1ccc(Cl)c(Cl)c1)CCC2
InChIInChI=1S/C21H18Cl2N2OS/c22-17-10-9-15(11-18(17)23)12-25-20(26)16-7-4-8-19(16)24-21(25)27-13-14-5-2-1-3-6-14/h1-3,5-6,9-11H,4,7-8,12-13H2
InChIKeyAKGKYHBAEFKURQ-UHFFFAOYSA-N
XLogP5.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.36
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one with MolForge

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Related Compounds

2-(2-benzylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetamide
CID 7748698
3-ethyl-2-(2-phenylethylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748824
3-[(4-fluorophenyl)methyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748350
2-[2-[(2-chlorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetamide
CID 7748764
2-(2-benzylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)-N-(3-methoxyphenyl)acetamide
CID 7748671
2-benzylsulfanyl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 2041235
3-(2-oxo-2-piperidin-1-ylethyl)-2-(2-phenylethylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748849
N,N-diethyl-2-[4-oxo-2-(2-phenylethylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl]acetamide
CID 7748850
4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 16874719
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
3-benzyl-2-morpholin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 10570861
3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811440

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 7748660) is 2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is O=c1c2c(nc(SCc3ccccc3)n1Cc1ccc(Cl)c(Cl)c1)CCC2.
What is the InChIKey of 2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
The InChIKey is AKGKYHBAEFKURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2OS/c22-17-10-9-15(11-18(17)23)12-25-20(26)16-7-4-8-19(16)24-21(25)27-13-14-5-2-1-3-6-14/h1-3,5-6,9-11H,4,7-8,12-13H2.
What are the key properties of 2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?
2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 417.36 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-[(3,4-dichlorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 7748660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).