2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H20N4O2S — CID 25018936

IUPAC2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(c3cccc(O)c3)CC2)nc2sc3ccccc3c12
InChIInChI=1S/C21H20N4O2S/c26-15-5-3-4-14(12-15)25-10-8-24(9-11-25)13-18-22-20(27)19-16-6-1-2-7-17(16)28-21(19)23-18/h1-7,12,26H,8-11,13H2,(H,22,23,27)
InChIKeyVWKHQYPDQAJEPO-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.17
Rot. Bonds3

About 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 25018936) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID25018936
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCN(c3cccc(O)c3)CC2)nc2sc3ccccc3c12
InChIInChI=1S/C21H20N4O2S/c26-15-5-3-4-14(12-15)25-10-8-24(9-11-25)13-18-22-20(27)19-16-6-1-2-7-17(16)28-21(19)23-18/h1-7,12,26H,8-11,13H2,(H,22,23,27)
InChIKeyVWKHQYPDQAJEPO-UHFFFAOYSA-N
XLogP3.17
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 25018936) is 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(CN2CCN(c3cccc(O)c3)CC2)nc2sc3ccccc3c12.
What is the InChIKey of 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VWKHQYPDQAJEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-15-5-3-4-14(12-15)25-10-8-24(9-11-25)13-18-22-20(27)19-16-6-1-2-7-17(16)28-21(19)23-18/h1-7,12,26H,8-11,13H2,(H,22,23,27).
What are the key properties of 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 392.48 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-hydroxyphenyl)piperazin-1-yl]methyl]-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 25018936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).