5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C22H28N4O6S — CID 136888008

IUPAC5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=S
InChIInChI=1S/C22H28N4O6S/c1-6-7-10-25-21(29)17(20(28)23-22(25)33)14-11-15(26(24-14)12(2)27)13-8-9-16(30-3)19(32-5)18(13)31-4/h8-9,15,29H,6-7,10-11H2,1-5H3,(H,23,28,33)/t15-/m0/s1
InChIKeyVJIVZVNGIPPHGI-HNNXBMFYSA-N
MW476.56 g/mol
LogP3.13
Rot. Bonds8

About 5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 136888008) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID136888008
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Name5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=S
InChIInChI=1S/C22H28N4O6S/c1-6-7-10-25-21(29)17(20(28)23-22(25)33)14-11-15(26(24-14)12(2)27)13-8-9-16(30-3)19(32-5)18(13)31-4/h8-9,15,29H,6-7,10-11H2,1-5H3,(H,23,28,33)/t15-/m0/s1
InChIKeyVJIVZVNGIPPHGI-HNNXBMFYSA-N
XLogP3.13
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one
CID 136887988
6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one
CID 136888013
5-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970125
5-[2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896695
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896694
5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 136830588
6-hydroxy-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-prop-2-enylpyrimidine-2,4-dione
CID 136804814
1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136887998
1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135880712
1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896645
5-[2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970117
1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136887995

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 136888008) is 5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=S.
What is the InChIKey of 5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VJIVZVNGIPPHGI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N4O6S/c1-6-7-10-25-21(29)17(20(28)23-22(25)33)14-11-15(26(24-14)12(2)27)13-8-9-16(30-3)19(32-5)18(13)31-4/h8-9,15,29H,6-7,10-11H2,1-5H3,(H,23,28,33)/t15-/m0/s1.
What are the key properties of 5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 476.56 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136888008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).