4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C23H25N3O5S2 — CID 53293047

About 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53293047) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• PubChem CID: 53293047
• Molecular Formula: C23H25N3O5S2
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.12
• IUPAC Name: 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• SMILES: CCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2
• InChI: InChI=1S/C23H25N3O5S2/c1-4-16(33-21-23(29)31-25-26(21)14-8-6-5-7-9-14)19(27)24-20-18(22(28)30-3)15-11-10-13(2)12-17(15)32-20/h5-9,13,16H,4,10-12H2,1-3H3,(H-,24,25,27,28,29)
• InChIKey: XSEQYNIQUZKYBU-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 108.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53293047) is 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is CCC(Sc1c([O-])on[n+]1-c1ccccc1)C(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2.

What is the InChIKey of 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The InChIKey is XSEQYNIQUZKYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-4-16(33-21-23(29)31-25-26(21)14-8-6-5-7-9-14)19(27)24-20-18(22(28)30-3)15-11-10-13(2)12-17(15)32-20/h5-9,13,16H,4,10-12H2,1-3H3,(H-,24,25,27,28,29).

What are the key properties of 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 487.60 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).