5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine

C7H3N3S — CID 91162638

IUPAC5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESC#Cc1ncc2scnc2n1
InChIInChI=1S/C7H3N3S/c1-2-6-8-3-5-7(10-6)9-4-11-5/h1,3-4H
InChIKeyRKLODDWANRECCG-UHFFFAOYSA-N
MW161.19 g/mol
LogP1.07
Rot. Bonds

About 5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine

5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 91162638) has the molecular formula C7H3N3S and a molecular weight of 161.19 g/mol. Its IUPAC name is 5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID91162638
Molecular FormulaC7H3N3S
Molecular Weight161.19 g/mol
Exact Mass161.00
IUPAC Name5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine
SMILESC#Cc1ncc2scnc2n1
InChIInChI=1S/C7H3N3S/c1-2-6-8-3-5-7(10-6)9-4-11-5/h1,3-4H
InChIKeyRKLODDWANRECCG-UHFFFAOYSA-N
XLogP1.07
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1,3]thiazolo[4,5-d]pyrimidine-5-carbonitrile
CID 91066411
1-([1,3]thiazolo[4,5-d]pyrimidin-5-yl)cyclopropan-1-ol
CID 91032220
N-methyl-[1,3]thiazolo[4,5-d]pyrimidine-5-carboxamide
CID 91425745
ethane;6-methyl-[1,3]thiazolo[4,5-b]pyridine
CID 143917894
5-chloro-2-ethynylpyrimidine
CID 71607290
[1,3]thiazolo[4,5-b]pyridine-6-carbaldehyde
CID 76850412
2-([1,3]thiazolo[4,5-b]pyridin-5-yl)-[1,3]thiazolo[4,5-c]pyridine
CID 137400709
5-(2-chlorophenyl)-6-methyl-[1,3]thiazolo[4,5-b]pyridine
CID 167506321
5-(2-fluorophenyl)-[1,3]thiazolo[4,5-b]pyridine
CID 156880797
4-ethynyl-1,3-thiazole-5-carbonitrile
CID 167729804
2-ethynyl-[1,3]thiazolo[4,5-b]pyridine
CID 88532618
thieno[2,3-d][1,3]thiazole;hydrobromide
CID 175569917

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine (CID 91162638) is 5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine is C#Cc1ncc2scnc2n1.
What is the InChIKey of 5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is RKLODDWANRECCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3S/c1-2-6-8-3-5-7(10-6)9-4-11-5/h1,3-4H.
What are the key properties of 5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine?
5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 161.19 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 91162638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).