2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol

C16H22N4OS — CID 2077549

IUPAC2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C16H22N4OS/c21-10-9-19-5-7-20(8-6-19)15-14-12-3-1-2-4-13(12)22-16(14)18-11-17-15/h11,21H,1-10H2
InChIKeyFNJSNHDAJOXDGA-UHFFFAOYSA-N
MW318.45 g/mol
LogP1.68
Rot. Bonds3

About 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol

2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol (PubChem CID 2077549) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
PubChem CID2077549
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIInChI=1S/C16H22N4OS/c21-10-9-19-5-7-20(8-6-19)15-14-12-3-1-2-4-13(12)22-16(14)18-11-17-15/h11,21H,1-10H2
InChIKeyFNJSNHDAJOXDGA-UHFFFAOYSA-N
XLogP1.68
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol (CID 2077549) is 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol is OCCN1CCN(c2ncnc3sc4c(c23)CCCC4)CC1.
What is the InChIKey of 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol?
The InChIKey is FNJSNHDAJOXDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c21-10-9-19-5-7-20(8-6-19)15-14-12-3-1-2-4-13(12)22-16(14)18-11-17-15/h11,21H,1-10H2.
What are the key properties of 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol?
2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol has a molecular weight of 318.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 2077549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).