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

C18H23N5OS — CID 665518

IUPAC3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCc1cc(C)n(-c2nc(NCCCO)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C18H23N5OS/c1-11-10-12(2)23(22-11)18-20-16(19-8-5-9-24)15-13-6-3-4-7-14(13)25-17(15)21-18/h10,24H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyWEAXENWHNHWGBP-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.17
Rot. Bonds5

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

3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 665518) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
PubChem CID665518
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol
SMILESCc1cc(C)n(-c2nc(NCCCO)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C18H23N5OS/c1-11-10-12(2)23(22-11)18-20-16(19-8-5-9-24)15-13-6-3-4-7-14(13)25-17(15)21-18/h10,24H,3-9H2,1-2H3,(H,19,20,21)
InChIKeyWEAXENWHNHWGBP-UHFFFAOYSA-N
XLogP3.17
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol (CID 665518) is 3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol is Cc1cc(C)n(-c2nc(NCCCO)c3c4c(sc3n2)CCCC4)n1.
What is the InChIKey of 3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is WEAXENWHNHWGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-11-10-12(2)23(22-11)18-20-16(19-8-5-9-24)15-13-6-3-4-7-14(13)25-17(15)21-18/h10,24H,3-9H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol?
3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 357.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 665518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).