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

C17H21N5OS — CID 665434

IUPAC2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol
SMILESCc1cc(C)n(-c2nc(NCCO)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C17H21N5OS/c1-10-9-11(2)22(21-10)17-19-15(18-7-8-23)14-12-5-3-4-6-13(12)24-16(14)20-17/h9,23H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyBTHPCHLTMIJLSY-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.78
Rot. Bonds4

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

2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 665434) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol
PubChem CID665434
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol
SMILESCc1cc(C)n(-c2nc(NCCO)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C17H21N5OS/c1-10-9-11(2)22(21-10)17-19-15(18-7-8-23)14-12-5-3-4-6-13(12)24-16(14)20-17/h9,23H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyBTHPCHLTMIJLSY-UHFFFAOYSA-N
XLogP2.78
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol (CID 665434) is 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol is Cc1cc(C)n(-c2nc(NCCO)c3c4c(sc3n2)CCCC4)n1.
What is the InChIKey of 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is BTHPCHLTMIJLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-10-9-11(2)22(21-10)17-19-15(18-7-8-23)14-12-5-3-4-6-13(12)24-16(14)20-17/h9,23H,3-8H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol?
2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 343.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 665434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).