4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C24H26N4O7S2 — CID 53293629

About 4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53293629) has the molecular formula C24H26N4O7S2 and a molecular weight of 546.63 g/mol. Its IUPAC name is 4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
• PubChem CID: 53293629
• Molecular Formula: C24H26N4O7S2
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.12
• IUPAC Name: 4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
• SMILES: CCC(Sc1c([O-])on[n+]1-c1ccc(OC)cc1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(C(C)=O)C2
• InChI: InChI=1S/C24H26N4O7S2/c1-5-17(37-22-24(32)35-26-28(22)14-6-8-15(33-3)9-7-14)20(30)25-21-19(23(31)34-4)16-10-11-27(13(2)29)12-18(16)36-21/h6-9,17H,5,10-12H2,1-4H3,(H-,25,26,30,31,32)
• InChIKey: IGRRJLQDCJWYBI-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 137.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The IUPAC name of 4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53293629) is 4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is CCC(Sc1c([O-])on[n+]1-c1ccc(OC)cc1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(C(C)=O)C2.

What is the InChIKey of 4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The InChIKey is IGRRJLQDCJWYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O7S2/c1-5-17(37-22-24(32)35-26-28(22)14-6-8-15(33-3)9-7-14)20(30)25-21-19(23(31)34-4)16-10-11-27(13(2)29)12-18(16)36-21/h6-9,17H,5,10-12H2,1-4H3,(H-,25,26,30,31,32).

What are the key properties of 4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 546.63 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).