4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one

C22H20N2OS2 — CID 135924037

IUPAC4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2cccc3ccccc23)nc(Sc2cccs2)[nH]c1=O
InChIInChI=1S/C22H20N2OS2/c1-14(2)20-18(13-16-9-5-8-15-7-3-4-10-17(15)16)23-22(24-21(20)25)27-19-11-6-12-26-19/h3-12,14H,13H2,1-2H3,(H,23,24,25)
InChIKeyFUESMRSEZOMFOY-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.85
Rot. Bonds5

About 4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one

4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135924037) has the molecular formula C22H20N2OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135924037
Molecular FormulaC22H20N2OS2
Molecular Weight392.55 g/mol
Exact Mass392.10
IUPAC Name4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2cccc3ccccc23)nc(Sc2cccs2)[nH]c1=O
InChIInChI=1S/C22H20N2OS2/c1-14(2)20-18(13-16-9-5-8-15-7-3-4-10-17(15)16)23-22(24-21(20)25)27-19-11-6-12-26-19/h3-12,14H,13H2,1-2H3,(H,23,24,25)
InChIKeyFUESMRSEZOMFOY-UHFFFAOYSA-N
XLogP5.85
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-5-methyl-2-(naphthalen-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136086747
2-(Cyclopentylsulfanyl)-6-[1-(naphthalen-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
CID 135402736
5-methyl-4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402799
2-acetonylsulfanyl-5-isopropyl-4-(1-naphthylmethyl)-1H-pyrimidin-6-one
CID 135446862
2-(2-cyclopentylsulfanyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)-2-(1-naphthyl)acetonitrile
CID 135510291
2-(5-ethyl-2-isopropylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-(1-naphthyl)acetonitrile
CID 135510301
2-(2-cyclopentylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-(1-naphthyl)acetonitrile
CID 135510302
2-(2-allylsulfanyl-5-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-(1-naphthyl)acetonitrile
CID 135510303
2-cyclopentylsulfanyl-5-methyl-4-(1-naphthylmethyl)-1H-pyrimidin-6-one
CID 135402800
5-methyl-4-(2-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402803
2-acetonylsulfanyl-5-methyl-4-(1-naphthylmethyl)-1H-pyrimidin-6-one
CID 135446850
2-cyclopentylsulfanyl-4-[1-(1-naphthyl)propyl]-1H-pyrimidin-6-one
CID 135471575

Frequently Asked Questions

What is the IUPAC name of 4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135924037) is 4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one is CC(C)c1c(Cc2cccc3ccccc23)nc(Sc2cccs2)[nH]c1=O.
What is the InChIKey of 4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is FUESMRSEZOMFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS2/c1-14(2)20-18(13-16-9-5-8-15-7-3-4-10-17(15)16)23-22(24-21(20)25)27-19-11-6-12-26-19/h3-12,14H,13H2,1-2H3,(H,23,24,25).
What are the key properties of 4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one?
4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 392.55 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(naphthalen-1-ylmethyl)-5-propan-2-yl-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135924037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).