2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide

C17H17FN4O2S2 — CID 11538401

IUPAC2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
SMILESCC(C)c1csc2nc(SCC(=O)NN)n(-c3cccc(F)c3)c(=O)c12
InChIInChI=1S/C17H17FN4O2S2/c1-9(2)12-7-25-15-14(12)16(24)22(11-5-3-4-10(18)6-11)17(20-15)26-8-13(23)21-19/h3-7,9H,8,19H2,1-2H3,(H,21,23)
InChIKeyMADJVUAGUXJMRZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.79
Rot. Bonds5

About 2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide

2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide (PubChem CID 11538401) has the molecular formula C17H17FN4O2S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
PubChem CID11538401
Molecular FormulaC17H17FN4O2S2
Molecular Weight392.48 g/mol
Exact Mass392.08
IUPAC Name2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
SMILESCC(C)c1csc2nc(SCC(=O)NN)n(-c3cccc(F)c3)c(=O)c12
InChIInChI=1S/C17H17FN4O2S2/c1-9(2)12-7-25-15-14(12)16(24)22(11-5-3-4-10(18)6-11)17(20-15)26-8-13(23)21-19/h3-7,9H,8,19H2,1-2H3,(H,21,23)
InChIKeyMADJVUAGUXJMRZ-UHFFFAOYSA-N
XLogP2.79
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The IUPAC name of 2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide (CID 11538401) is 2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The canonical SMILES for 2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide is CC(C)c1csc2nc(SCC(=O)NN)n(-c3cccc(F)c3)c(=O)c12.
What is the InChIKey of 2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
The InChIKey is MADJVUAGUXJMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S2/c1-9(2)12-7-25-15-14(12)16(24)22(11-5-3-4-10(18)6-11)17(20-15)26-8-13(23)21-19/h3-7,9H,8,19H2,1-2H3,(H,21,23).
What are the key properties of 2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide?
2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide has a molecular weight of 392.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-4-oxo-5-propan-2-ylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide is sourced from PubChem (CID 11538401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).