1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one

C23H20N2O2S — CID 42617971

IUPAC1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S
InChIInChI=1S/C23H20N2O2S/c1-2-25-21(16-9-4-3-5-10-16)19(22(27)24-23(25)28)14-18-17-11-7-6-8-15(17)12-13-20(18)26/h3-13,26H,2,14H2,1H3,(H,24,27,28)
InChIKeySTOIOCJTMHXRIR-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.04
Rot. Bonds4

About 1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one

1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 42617971) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
PubChem CID42617971
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S
InChIInChI=1S/C23H20N2O2S/c1-2-25-21(16-9-4-3-5-10-16)19(22(27)24-23(25)28)14-18-17-11-7-6-8-15(17)12-13-20(18)26/h3-13,26H,2,14H2,1H3,(H,24,27,28)
InChIKeySTOIOCJTMHXRIR-UHFFFAOYSA-N
XLogP5.04
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one (CID 42617971) is 1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one is CCn1c(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]c1=S.
What is the InChIKey of 1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is STOIOCJTMHXRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-2-25-21(16-9-4-3-5-10-16)19(22(27)24-23(25)28)14-18-17-11-7-6-8-15(17)12-13-20(18)26/h3-13,26H,2,14H2,1H3,(H,24,27,28).
What are the key properties of 1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one?
1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 388.49 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 42617971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).