5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C23H25N3O4S — CID 1400871

IUPAC5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cc2c(cc1OC)[C@H](c1c(O)n(-c3cc(C)cc(C)c3)c(=S)[nH]c1=O)NCC2
InChIInChI=1S/C23H25N3O4S/c1-12-7-13(2)9-15(8-12)26-22(28)19(21(27)25-23(26)31)20-16-11-18(30-4)17(29-3)10-14(16)5-6-24-20/h7-11,20,24,28H,5-6H2,1-4H3,(H,25,27,31)/t20-/m1/s1
InChIKeyREIYDJPWHFTQCJ-HXUWFJFHSA-N
MW439.54 g/mol
LogP3.47
Rot. Bonds4

About 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 1400871) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID1400871
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cc2c(cc1OC)[C@H](c1c(O)n(-c3cc(C)cc(C)c3)c(=S)[nH]c1=O)NCC2
InChIInChI=1S/C23H25N3O4S/c1-12-7-13(2)9-15(8-12)26-22(28)19(21(27)25-23(26)31)20-16-11-18(30-4)17(29-3)10-14(16)5-6-24-20/h7-11,20,24,28H,5-6H2,1-4H3,(H,25,27,31)/t20-/m1/s1
InChIKeyREIYDJPWHFTQCJ-HXUWFJFHSA-N
XLogP3.47
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3479756
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1390549
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3842151
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 3326759
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 5131004
6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one
CID 1395183
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 7068240
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 3536314
6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one
CID 3402133
3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6,7-dimethyl-1H-quinolin-2-one
CID 43817529
3-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6-methyl-1H-quinolin-2-one
CID 51687943
5-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 7068271

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 1400871) is 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is COc1cc2c(cc1OC)[C@H](c1c(O)n(-c3cc(C)cc(C)c3)c(=S)[nH]c1=O)NCC2.
What is the InChIKey of 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is REIYDJPWHFTQCJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-12-7-13(2)9-15(8-12)26-22(28)19(21(27)25-23(26)31)20-16-11-18(30-4)17(29-3)10-14(16)5-6-24-20/h7-11,20,24,28H,5-6H2,1-4H3,(H,25,27,31)/t20-/m1/s1.
What are the key properties of 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 439.54 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1400871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).