2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H16N2O2S — CID 135964434

IUPAC2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(O)c3ccccc23)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H16N2O2S/c23-15-10-9-13(11-5-1-2-6-12(11)15)18-21-19(24)17-14-7-3-4-8-16(14)25-20(17)22-18/h1-2,5-6,9-10,23H,3-4,7-8H2,(H,21,22,24)
InChIKeyLYVDKSQGYWDQEW-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.39
Rot. Bonds1

About 2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 135964434) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID135964434
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(O)c3ccccc23)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H16N2O2S/c23-15-10-9-13(11-5-1-2-6-12(11)15)18-21-19(24)17-14-7-3-4-8-16(14)25-20(17)22-18/h1-2,5-6,9-10,23H,3-4,7-8H2,(H,21,22,24)
InChIKeyLYVDKSQGYWDQEW-UHFFFAOYSA-N
XLogP4.39
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 703281
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 126830724
5-thiophen-2-yl-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 804280
2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 624915
2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1007076
2-(6-oxo-1H-pyridazin-3-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830711
2-(naphthalen-1-ylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 732236
5-(3-bromophenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 1015929
2-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78904745
5-(6-methyl-1,3-benzodioxol-5-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 5027363
methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 135756692

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 135964434) is 2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(O)c3ccccc23)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LYVDKSQGYWDQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c23-15-10-9-13(11-5-1-2-6-12(11)15)18-21-19(24)17-14-7-3-4-8-16(14)25-20(17)22-18/h1-2,5-6,9-10,23H,3-4,7-8H2,(H,21,22,24).
What are the key properties of 2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 348.43 g/mol, XLogP of 4.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135964434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).