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

C22H23N3O5S — CID 3842151

IUPAC5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cc2c(cc1OC)C(c1c(O)n(-c3ccccc3OC)c(=S)[nH]c1=O)NCC2
InChIInChI=1S/C22H23N3O5S/c1-28-15-7-5-4-6-14(15)25-21(27)18(20(26)24-22(25)31)19-13-11-17(30-3)16(29-2)10-12(13)8-9-23-19/h4-7,10-11,19,23,27H,8-9H2,1-3H3,(H,24,26,31)
InChIKeyCNIVQIYAPHUXIO-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.86
Rot. Bonds5

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

5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 3842151) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID3842151
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
SMILESCOc1cc2c(cc1OC)C(c1c(O)n(-c3ccccc3OC)c(=S)[nH]c1=O)NCC2
InChIInChI=1S/C22H23N3O5S/c1-28-15-7-5-4-6-14(15)25-21(27)18(20(26)24-22(25)31)19-13-11-17(30-3)16(29-2)10-12(13)8-9-23-19/h4-7,10-11,19,23,27H,8-9H2,1-3H3,(H,24,26,31)
InChIKeyCNIVQIYAPHUXIO-UHFFFAOYSA-N
XLogP2.86
TPSA97.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1400871
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 3536314
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-(4-methoxyphenyl)-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrimidin-4-one
CID 3402133
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 7068240
6-hydroxy-1-(3-methylphenyl)-2-sulfanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidin-4-one
CID 1395183
3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one
CID 54725413
6-hydroxy-1-(2-methylphenyl)-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]pyrimidine-2,4-dione
CID 823995
1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)naphthalen-2-ol
CID 43865947

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one (CID 3842151) is 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-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-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is COc1cc2c(cc1OC)C(c1c(O)n(-c3ccccc3OC)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-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is CNIVQIYAPHUXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-28-15-7-5-4-6-14(15)25-21(27)18(20(26)24-22(25)31)19-13-11-17(30-3)16(29-2)10-12(13)8-9-23-19/h4-7,10-11,19,23,27H,8-9H2,1-3H3,(H,24,26,31).
What are the key properties of 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one?
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 441.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3842151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).