4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C21H28N4O7S2 — CID 53292389

About 4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53292389) has the molecular formula C21H28N4O7S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53292389
• Molecular Formula: C21H28N4O7S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.14
• IUPAC Name: 4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2c([O-])on[n+]2C)sc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C21H28N4O7S2/c1-7-30-18(27)14-12-8-9-25(20(29)31-21(3,4)5)10-13(12)34-16(14)22-15(26)11(2)33-17-19(28)32-23-24(17)6/h11H,7-10H2,1-6H3,(H-,22,23,26,27,28)
• InChIKey: FDKQJXGMOOTRTD-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 137.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	2.22
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-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53292389) is 4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is CCOC(=O)c1c(NC(=O)C(C)Sc2c([O-])on[n+]2C)sc2c1CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is FDKQJXGMOOTRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O7S2/c1-7-30-18(27)14-12-8-9-25(20(29)31-21(3,4)5)10-13(12)34-16(14)22-15(26)11(2)33-17-19(28)32-23-24(17)6/h11H,7-10H2,1-6H3,(H-,22,23,26,27,28).

What are the key properties of 4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 512.61 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[3-ethoxycarbonyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).