1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone

C25H30F2N6O4S2 — CID 167615029

About 1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone

1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone (PubChem CID 167615029) has the molecular formula C25H30F2N6O4S2 and a molecular weight of 580.68 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone
• PubChem CID: 167615029
• Molecular Formula: C25H30F2N6O4S2
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.17
• IUPAC Name: 1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone
• SMILES: Cn1nc(OC(F)F)cc1Nc1nncn1C1CCc2sc(CC(=O)C3CC3)c(S(=O)(=O)CCC3CC3)c2C1
• InChI: InChI=1S/C25H30F2N6O4S2/c1-32-21(12-22(31-32)37-24(26)27)29-25-30-28-13-33(25)16-6-7-19-17(10-16)23(39(35,36)9-8-14-2-3-14)20(38-19)11-18(34)15-4-5-15/h12-16,24H,2-11H2,1H3,(H,29,30)
• InChIKey: LPSSCKUGDUDTBU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone?

The IUPAC name of 1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone (CID 167615029) is 1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone.

What is the SMILES notation for 1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone?

The canonical SMILES for 1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone is Cn1nc(OC(F)F)cc1Nc1nncn1C1CCc2sc(CC(=O)C3CC3)c(S(=O)(=O)CCC3CC3)c2C1.

What is the InChIKey of 1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone?

The InChIKey is LPSSCKUGDUDTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O4S2/c1-32-21(12-22(31-32)37-24(26)27)29-25-30-28-13-33(25)16-6-7-19-17(10-16)23(39(35,36)9-8-14-2-3-14)20(38-19)11-18(34)15-4-5-15/h12-16,24H,2-11H2,1H3,(H,29,30).

What are the key properties of 1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone?

1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone has a molecular weight of 580.68 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[3-(2-cyclopropylethylsulfonyl)-5-[3-[[3-(difluoromethoxy)-1-methylpyrazol-5-yl]amino]-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 167615029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).