5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one

C23H25N3O4S — CID 3536314

IUPAC5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cc2c(cc1OC)C(c1c(O)n(CCc3ccccc3)c(=S)[nH]c1=O)NCC2
InChIInChI=1S/C23H25N3O4S/c1-29-17-12-15-8-10-24-20(16(15)13-18(17)30-2)19-21(27)25-23(31)26(22(19)28)11-9-14-6-4-3-5-7-14/h3-7,12-13,20,24,28H,8-11H2,1-2H3,(H,25,27,31)
InChIKeyVXIAXDWKYJMSQQ-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.11
Rot. Bonds6

About 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one

5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3536314) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3536314
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cc2c(cc1OC)C(c1c(O)n(CCc3ccccc3)c(=S)[nH]c1=O)NCC2
InChIInChI=1S/C23H25N3O4S/c1-29-17-12-15-8-10-24-20(16(15)13-18(17)30-2)19-21(27)25-23(31)26(22(19)28)11-9-14-6-4-3-5-7-14/h3-7,12-13,20,24,28H,8-11H2,1-2H3,(H,25,27,31)
InChIKeyVXIAXDWKYJMSQQ-UHFFFAOYSA-N
XLogP3.11
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one (CID 3536314) is 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one is COc1cc2c(cc1OC)C(c1c(O)n(CCc3ccccc3)c(=S)[nH]c1=O)NCC2.
What is the InChIKey of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VXIAXDWKYJMSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-29-17-12-15-8-10-24-20(16(15)13-18(17)30-2)19-21(27)25-23(31)26(22(19)28)11-9-14-6-4-3-5-7-14/h3-7,12-13,20,24,28H,8-11H2,1-2H3,(H,25,27,31).
What are the key properties of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one?
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 439.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3536314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).