tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C26H31N3O5S2 — CID 123159576

About tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123159576) has the molecular formula C26H31N3O5S2 and a molecular weight of 529.68 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123159576
• Molecular Formula: C26H31N3O5S2
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.17
• IUPAC Name: tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-c2cccc(S(C)(=O)=O)c2)s1
• InChI: InChI=1S/C26H31N3O5S2/c1-26(2,3)34-25(31)29-19-9-8-17(12-19)23(29)24(30)28-18(15-27)14-20-10-11-22(35-20)16-6-5-7-21(13-16)36(4,32)33/h5-7,10-11,13,17-19,23H,8-9,12,14H2,1-4H3,(H,28,30)
• InChIKey: BFJFPWKCCXPZKX-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 116.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123159576) is tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-c2cccc(S(C)(=O)=O)c2)s1.

What is the InChIKey of tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is BFJFPWKCCXPZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S2/c1-26(2,3)34-25(31)29-19-9-8-17(12-19)23(29)24(30)28-18(15-27)14-20-10-11-22(35-20)16-6-5-7-21(13-16)36(4,32)33/h5-7,10-11,13,17-19,23H,8-9,12,14H2,1-4H3,(H,28,30).

What are the key properties of tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 529.68 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-cyano-2-[5-(3-methylsulfonylphenyl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123159576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).