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

C27H25N3O5S2 — CID 53292589

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

4-[1-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53292589) has the molecular formula C27H25N3O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-[1-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[1-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• PubChem CID: 53292589
• Molecular Formula: C27H25N3O5S2
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.12
• IUPAC Name: 4-[1-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
• SMILES: COC(=O)c1c(NC(=O)C(C)Sc2c([O-])on[n+]2-c2ccccc2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C27H25N3O5S2/c1-16(36-25-27(33)35-29-30(25)19-11-7-4-8-12-19)23(31)28-24-22(26(32)34-2)20-14-13-18(15-21(20)37-24)17-9-5-3-6-10-17/h3-12,16,18H,13-15H2,1-2H3,(H-,28,29,31,32,33)
• InChIKey: RSSLAJPRALDSDL-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 108.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	4.26
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-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[1-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53292589) is 4-[1-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

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

The canonical SMILES for 4-[1-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is COC(=O)c1c(NC(=O)C(C)Sc2c([O-])on[n+]2-c2ccccc2)sc2c1CCC(c1ccccc1)C2.

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

The InChIKey is RSSLAJPRALDSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S2/c1-16(36-25-27(33)35-29-30(25)19-11-7-4-8-12-19)23(31)28-24-22(26(32)34-2)20-14-13-18(15-21(20)37-24)17-9-5-3-6-10-17/h3-12,16,18H,13-15H2,1-2H3,(H-,28,29,31,32,33).

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

4-[1-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 535.65 g/mol, XLogP of 4.26, 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-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).