6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C16H18N4O4S — CID 136887977

IUPAC6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=NN2)cc1O
InChIInChI=1S/C16H18N4O4S/c1-19-14(22)13(15(23)20(2)16(19)25)10-7-9(17-18-10)8-4-5-12(24-3)11(21)6-8/h4-6,9,17,21-22H,7H2,1-3H3/t9-/m0/s1
InChIKeyOWPNEEDYZUMKTJ-VIFPVBQESA-N
MW362.41 g/mol
LogP1.31
Rot. Bonds3

About 6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136887977) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID136887977
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=NN2)cc1O
InChIInChI=1S/C16H18N4O4S/c1-19-14(22)13(15(23)20(2)16(19)25)10-7-9(17-18-10)8-4-5-12(24-3)11(21)6-8/h4-6,9,17,21-22H,7H2,1-3H3/t9-/m0/s1
InChIKeyOWPNEEDYZUMKTJ-VIFPVBQESA-N
XLogP1.31
TPSA101.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-methylpyrimidine-2,4-dione
CID 136804716
5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136718239
6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879635
1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136887995
5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 135896622
6-hydroxy-5-[5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 135970023
1-benzyl-6-hydroxy-5-[5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135651746
1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135766825
6-hydroxy-5-[(5R)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136804405
6-hydroxy-1,3-dimethyl-5-(5-naphthalen-2-yl-4,5-dihydro-1H-pyrazol-3-yl)pyrimidine-2,4-dione
CID 167015543
1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135880712
5-[(2R)-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136879682

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 136887977) is 6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is COc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=NN2)cc1O.
What is the InChIKey of 6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OWPNEEDYZUMKTJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-19-14(22)13(15(23)20(2)16(19)25)10-7-9(17-18-10)8-4-5-12(24-3)11(21)6-8/h4-6,9,17,21-22H,7H2,1-3H3/t9-/m0/s1.
What are the key properties of 6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 362.41 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136887977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).