acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene

C25H30F2N4O2S2 — CID 143238513

About acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene

acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene (PubChem CID 143238513) has the molecular formula C25H30F2N4O2S2 and a molecular weight of 520.67 g/mol. Its IUPAC name is acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene.

Molecular Properties

• Compound Name: acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene
• PubChem CID: 143238513
• Molecular Formula: C25H30F2N4O2S2
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.18
• IUPAC Name: acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene
• SMILES: C#C.C/C=C\Cc1csc2nc(SCC(=O)NN)n(-c3c(F)cccc3F)c(=O)c12.C=CC.CC
• InChI: InChI=1S/C18H16F2N4O2S2.C3H6.C2H6.C2H2/c1-2-3-5-10-8-27-16-14(10)17(26)24(15-11(19)6-4-7-12(15)20)18(22-16)28-9-13(25)23-21;1-3-2;2*1-2/h2-4,6-8H,5,9,21H2,1H3,(H,23,25);3H,1H2,2H3;1-2H3;1-2H/b3-2-
• InChIKey: VNQYZEBNVRBSEG-GDNGEXCGSA-N
• XLogP: 5.39
• TPSA: 90.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene?

The IUPAC name of acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene (CID 143238513) is acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene.

What is the SMILES notation for acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene?

The canonical SMILES for acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene is C#C.C/C=C\Cc1csc2nc(SCC(=O)NN)n(-c3c(F)cccc3F)c(=O)c12.C=CC.CC.

What is the InChIKey of acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene?

The InChIKey is VNQYZEBNVRBSEG-GDNGEXCGSA-N. The full InChI is InChI=1S/C18H16F2N4O2S2.C3H6.C2H6.C2H2/c1-2-3-5-10-8-27-16-14(10)17(26)24(15-11(19)6-4-7-12(15)20)18(22-16)28-9-13(25)23-21;1-3-2;2*1-2/h2-4,6-8H,5,9,21H2,1H3,(H,23,25);3H,1H2,2H3;1-2H3;1-2H/b3-2-;;;.

What are the key properties of acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene?

acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene has a molecular weight of 520.67 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-[5-[(Z)-but-2-enyl]-3-(2,6-difluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide;ethane;prop-1-ene is sourced from PubChem (CID 143238513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).