4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C20H18N4O3S2 — CID 53292197

About 4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53292197) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53292197
• Molecular Formula: C20H18N4O3S2
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.08
• IUPAC Name: 4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
• SMILES: C[n+]1noc([O-])c1SCC(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2
• InChI: InChI=1S/C20H18N4O3S2/c1-24-19(20(26)27-23-24)28-11-17(25)22-18-15(10-21)14-8-7-13(9-16(14)29-18)12-5-3-2-4-6-12/h2-6,13H,7-9,11H2,1H3,(H-,22,23,25,26)
• InChIKey: QSELTPSBIVZCKI-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 105.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53292197) is 4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is C[n+]1noc([O-])c1SCC(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2.

What is the InChIKey of 4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is QSELTPSBIVZCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-24-19(20(26)27-23-24)28-11-17(25)22-18-15(10-21)14-8-7-13(9-16(14)29-18)12-5-3-2-4-6-12/h2-6,13H,7-9,11H2,1H3,(H-,22,23,25,26).

What are the key properties of 4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 426.52 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).