tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C25H29N3O4S2 — CID 123766324

About tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123766324) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123766324
• Molecular Formula: C25H29N3O4S2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.16
• IUPAC Name: tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3C4CCC(C4)N3C(=O)OC(C)(C)C)s2)s1
• InChI: InChI=1S/C25H29N3O4S2/c1-14(29)19-9-10-21(34-19)20-8-7-18(33-20)12-16(13-26)27-23(30)22-15-5-6-17(11-15)28(22)24(31)32-25(2,3)4/h7-10,15-17,22H,5-6,11-12H2,1-4H3,(H,27,30)
• InChIKey: IKLZNTZCAUAYLC-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123766324) is tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3C4CCC(C4)N3C(=O)OC(C)(C)C)s2)s1.

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

The InChIKey is IKLZNTZCAUAYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-14(29)19-9-10-21(34-19)20-8-7-18(33-20)12-16(13-26)27-23(30)22-15-5-6-17(11-15)28(22)24(31)32-25(2,3)4/h7-10,15-17,22H,5-6,11-12H2,1-4H3,(H,27,30).

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

tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123766324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).