4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C17H21N3O5S2 — CID 53292725

About 4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53292725) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
• PubChem CID: 53292725
• Molecular Formula: C17H21N3O5S2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.09
• IUPAC Name: 4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
• SMILES: COC(=O)c1c(NC(=O)C(C)Sc2c([O-])on[n+]2C)sc2c1CCCCC2
• InChI: InChI=1S/C17H21N3O5S2/c1-9(26-15-17(23)25-19-20(15)2)13(21)18-14-12(16(22)24-3)10-7-5-4-6-8-11(10)27-14/h9H,4-8H2,1-3H3,(H-,18,19,21,22,23)
• InChIKey: SPMVNDAOKGUGQE-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 108.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	1.81
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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The IUPAC name of 4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53292725) is 4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is COC(=O)c1c(NC(=O)C(C)Sc2c([O-])on[n+]2C)sc2c1CCCCC2.

What is the InChIKey of 4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

The InChIKey is SPMVNDAOKGUGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-9(26-15-17(23)25-19-20(15)2)13(21)18-14-12(16(22)24-3)10-7-5-4-6-8-11(10)27-14/h9H,4-8H2,1-3H3,(H-,18,19,21,22,23).

What are the key properties of 4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?

4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 411.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).