[3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate

C21H21F2N3O4S2 — CID 121281208

About [3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate

[3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate (PubChem CID 121281208) has the molecular formula C21H21F2N3O4S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is [3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
• PubChem CID: 121281208
• Molecular Formula: C21H21F2N3O4S2
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.09
• IUPAC Name: [3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate
• SMILES: Cc1nsc(-c2c(NC(=O)C3=C(OC(=O)O)C4CCC3CC4)sc3c2CCC(F)(F)C3)n1
• InChI: InChI=1S/C21H21F2N3O4S2/c1-9-24-19(32-26-9)15-12-6-7-21(22,23)8-13(12)31-18(15)25-17(27)14-10-2-4-11(5-3-10)16(14)30-20(28)29/h10-11H,2-8H2,1H3,(H,25,27)(H,28,29)
• InChIKey: RZULKMGRQSHYBI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?

The IUPAC name of [3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate (CID 121281208) is [3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate.

What is the SMILES notation for [3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?

The canonical SMILES for [3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate is Cc1nsc(-c2c(NC(=O)C3=C(OC(=O)O)C4CCC3CC4)sc3c2CCC(F)(F)C3)n1.

What is the InChIKey of [3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?

The InChIKey is RZULKMGRQSHYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4S2/c1-9-24-19(32-26-9)15-12-6-7-21(22,23)8-13(12)31-18(15)25-17(27)14-10-2-4-11(5-3-10)16(14)30-20(28)29/h10-11H,2-8H2,1H3,(H,25,27)(H,28,29).

What are the key properties of [3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate?

[3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate has a molecular weight of 481.55 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[6,6-difluoro-3-(3-methyl-1,2,4-thiadiazol-5-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-2-bicyclo[2.2.2]oct-2-enyl] hydrogen carbonate is sourced from PubChem (CID 121281208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).