tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

C12H16N4O2S2 — CID 103336695

IUPACtert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1nc(NN)nc2sccc12
InChIInChI=1S/C12H16N4O2S2/c1-12(2,3)18-8(17)6-20-10-7-4-5-19-9(7)14-11(15-10)16-13/h4-5H,6,13H2,1-3H3,(H,14,15,16)
InChIKeyQWPKFNMYZCMUNY-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.41
Rot. Bonds4

About tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate

tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (PubChem CID 103336695) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
PubChem CID103336695
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Nametert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1nc(NN)nc2sccc12
InChIInChI=1S/C12H16N4O2S2/c1-12(2,3)18-8(17)6-20-10-7-4-5-19-9(7)14-11(15-10)16-13/h4-5H,6,13H2,1-3H3,(H,14,15,16)
InChIKeyQWPKFNMYZCMUNY-UHFFFAOYSA-N
XLogP2.41
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate (CID 103336695) is tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is CC(C)(C)OC(=O)CSc1nc(NN)nc2sccc12.
What is the InChIKey of tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
The InChIKey is QWPKFNMYZCMUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-12(2,3)18-8(17)6-20-10-7-4-5-19-9(7)14-11(15-10)16-13/h4-5H,6,13H2,1-3H3,(H,14,15,16).
What are the key properties of tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate?
tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate has a molecular weight of 312.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-hydrazinylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate is sourced from PubChem (CID 103336695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).