methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

C11H14N4O2S2 — CID 55051000

IUPACmethyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1nc(NN)c2ccsc2n1
InChIInChI=1S/C11H14N4O2S2/c1-17-9(16)3-4-18-6-8-13-10(15-12)7-2-5-19-11(7)14-8/h2,5H,3-4,6,12H2,1H3,(H,13,14,15)
InChIKeyPUPGMMNMWOHWRS-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.77
Rot. Bonds6

About methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (PubChem CID 55051000) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
PubChem CID55051000
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Namemethyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1nc(NN)c2ccsc2n1
InChIInChI=1S/C11H14N4O2S2/c1-17-9(16)3-4-18-6-8-13-10(15-12)7-2-5-19-11(7)14-8/h2,5H,3-4,6,12H2,1H3,(H,13,14,15)
InChIKeyPUPGMMNMWOHWRS-UHFFFAOYSA-N
XLogP1.77
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate 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 methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (CID 55051000) is methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is COC(=O)CCSCc1nc(NN)c2ccsc2n1.
What is the InChIKey of methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The InChIKey is PUPGMMNMWOHWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c1-17-9(16)3-4-18-6-8-13-10(15-12)7-2-5-19-11(7)14-8/h2,5H,3-4,6,12H2,1H3,(H,13,14,15).
What are the key properties of methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate has a molecular weight of 298.39 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-hydrazinylthieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 55051000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).