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

C21H18N2OS2 — CID 135924036

IUPAC5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cccc3ccccc23)nc(Sc2cccs2)[nH]c1=O
InChIInChI=1S/C21H18N2OS2/c1-2-16-18(13-15-9-5-8-14-7-3-4-10-17(14)15)22-21(23-20(16)24)26-19-11-6-12-25-19/h3-12H,2,13H2,1H3,(H,22,23,24)
InChIKeyDGQOQFQBIBYDRQ-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.29
Rot. Bonds5

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

5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135924036) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135924036
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC Name5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cccc3ccccc23)nc(Sc2cccs2)[nH]c1=O
InChIInChI=1S/C21H18N2OS2/c1-2-16-18(13-15-9-5-8-14-7-3-4-10-17(14)15)22-21(23-20(16)24)26-19-11-6-12-25-19/h3-12H,2,13H2,1H3,(H,22,23,24)
InChIKeyDGQOQFQBIBYDRQ-UHFFFAOYSA-N
XLogP5.29
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.29
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
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-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-(1-naphthyl)acetonitrile
CID 135510302
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-(2-cyclopentylsulfanyl-5-isopropyl-6-oxo-1H-pyrimidin-4-yl)-2-(1-naphthyl)acetonitrile
CID 135510312
2-cyclohexylsulfanyl-5-methyl-4-(1-naphthylmethyl)-1H-pyrimidin-6-one
CID 135499680
2-cyclopentylsulfanyl-5-methyl-4-(2-naphthylmethyl)-1H-pyrimidin-6-one
CID 135499681
2-cyclohexylsulfanyl-5-methyl-4-(2-naphthylmethyl)-1H-pyrimidin-6-one
CID 135499682
5-ethyl-4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135511187

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135924036) is 5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one is CCc1c(Cc2cccc3ccccc23)nc(Sc2cccs2)[nH]c1=O.
What is the InChIKey of 5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is DGQOQFQBIBYDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS2/c1-2-16-18(13-15-9-5-8-14-7-3-4-10-17(14)15)22-21(23-20(16)24)26-19-11-6-12-25-19/h3-12H,2,13H2,1H3,(H,22,23,24).
What are the key properties of 5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one?
5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 378.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-(naphthalen-1-ylmethyl)-2-thiophen-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135924036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).