5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one

C22H18N2O3S — CID 42617957

IUPAC5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1ccc(-c2[nH]c(=S)[nH]c(=O)c2Cc2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C22H18N2O3S/c1-27-15-9-6-14(7-10-15)20-18(21(26)24-22(28)23-20)12-17-16-5-3-2-4-13(16)8-11-19(17)25/h2-11,25H,12H2,1H3,(H2,23,24,26,28)
InChIKeyBGNATIQMUNVIKS-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.56
Rot. Bonds4

About 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 42617957) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID42617957
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1ccc(-c2[nH]c(=S)[nH]c(=O)c2Cc2c(O)ccc3ccccc23)cc1
InChIInChI=1S/C22H18N2O3S/c1-27-15-9-6-14(7-10-15)20-18(21(26)24-22(28)23-20)12-17-16-5-3-2-4-13(16)8-11-19(17)25/h2-11,25H,12H2,1H3,(H2,23,24,26,28)
InChIKeyBGNATIQMUNVIKS-UHFFFAOYSA-N
XLogP4.56
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.56
H-Bond Donors ≤ 53
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 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 42617957) is 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one is COc1ccc(-c2[nH]c(=S)[nH]c(=O)c2Cc2c(O)ccc3ccccc23)cc1.
What is the InChIKey of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BGNATIQMUNVIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-27-15-9-6-14(7-10-15)20-18(21(26)24-22(28)23-20)12-17-16-5-3-2-4-13(16)8-11-19(17)25/h2-11,25H,12H2,1H3,(H2,23,24,26,28).
What are the key properties of 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 390.46 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxynaphthalen-1-yl)methyl]-6-(4-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 42617957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).