[4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate

C20H21N3O6S — CID 121281748

About [4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate

[4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate (PubChem CID 121281748) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate
• PubChem CID: 121281748
• Molecular Formula: C20H21N3O6S
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.12
• IUPAC Name: [4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate
• SMILES: O=C(O)OC1=C(C(=O)Nc2sc3c(c2-c2nc(C4CC4)no2)CCCC3)CCOC1
• InChI: InChI=1S/C20H21N3O6S/c24-17(11-7-8-27-9-13(11)28-20(25)26)22-19-15(12-3-1-2-4-14(12)30-19)18-21-16(23-29-18)10-5-6-10/h10H,1-9H2,(H,22,24)(H,25,26)
• InChIKey: SGAKOWAOHWIYFS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 123.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate?

The IUPAC name of [4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate (CID 121281748) is [4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate.

What is the SMILES notation for [4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate?

The canonical SMILES for [4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate is O=C(O)OC1=C(C(=O)Nc2sc3c(c2-c2nc(C4CC4)no2)CCCC3)CCOC1.

What is the InChIKey of [4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate?

The InChIKey is SGAKOWAOHWIYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c24-17(11-7-8-27-9-13(11)28-20(25)26)22-19-15(12-3-1-2-4-14(12)30-19)18-21-16(23-29-18)10-5-6-10/h10H,1-9H2,(H,22,24)(H,25,26).

What are the key properties of [4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate?

[4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate has a molecular weight of 431.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-5-yl] hydrogen carbonate is sourced from PubChem (CID 121281748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).