6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

C17H13N5O4S2 — CID 134497011

About 6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile

6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 134497011) has the molecular formula C17H13N5O4S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
• PubChem CID: 134497011
• Molecular Formula: C17H13N5O4S2
• Molecular Weight: 415.46 g/mol
• Exact Mass: 415.04
• IUPAC Name: 6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
• SMILES: COc1cccc(C=Cc2[nH]c(=S)[nH]c(=O)c2C#N)c1OCc1nc(=S)o[nH]1
• InChI: InChI=1S/C17H13N5O4S2/c1-24-12-4-2-3-9(14(12)25-8-13-20-17(28)26-22-13)5-6-11-10(7-18)15(23)21-16(27)19-11/h2-6H,8H2,1H3,(H,20,22,28)(H2,19,21,23,27)
• InChIKey: DVGQBAWWXUSISO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 132.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.46
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 134497011) is 6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile.

What is the SMILES notation for 6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?

The canonical SMILES for 6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is COc1cccc(C=Cc2[nH]c(=S)[nH]c(=O)c2C#N)c1OCc1nc(=S)o[nH]1.

What is the InChIKey of 6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?

The InChIKey is DVGQBAWWXUSISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4S2/c1-24-12-4-2-3-9(14(12)25-8-13-20-17(28)26-22-13)5-6-11-10(7-18)15(23)21-16(27)19-11/h2-6H,8H2,1H3,(H,20,22,28)(H2,19,21,23,27).

What are the key properties of 6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile?

6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 415.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-methoxy-2-[(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 134497011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).