methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate

C23H24FN3O3S — CID 90430382

About methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate

methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate (PubChem CID 90430382) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate
• PubChem CID: 90430382
• Molecular Formula: C23H24FN3O3S
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.15
• IUPAC Name: methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate
• SMILES: COC(=O)c1cc(C)c(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)s1
• InChI: InChI=1S/C23H24FN3O3S/c1-12-7-19(23(29)30-2)31-21(12)15-4-3-13(18(24)10-15)8-17(11-25)27-22(28)20-14-5-6-16(9-14)26-20/h3-4,7,10,14,16-17,20,26H,5-6,8-9H2,1-2H3,(H,27,28)/t14-,16+,17-,20-/m0/s1
• InChIKey: TWRCTBLMEJQQQC-FORWCCJISA-N
• XLogP: 3.34
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate?

The IUPAC name of methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate (CID 90430382) is methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate?

The canonical SMILES for methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate is COC(=O)c1cc(C)c(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)s1.

What is the InChIKey of methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate?

The InChIKey is TWRCTBLMEJQQQC-FORWCCJISA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-12-7-19(23(29)30-2)31-21(12)15-4-3-13(18(24)10-15)8-17(11-25)27-22(28)20-14-5-6-16(9-14)26-20/h3-4,7,10,14,16-17,20,26H,5-6,8-9H2,1-2H3,(H,27,28)/t14-,16+,17-,20-/m0/s1.

What are the key properties of methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate?

methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-[(2S)-2-[[(1R,3S,4S)-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-cyanoethyl]-3-fluorophenyl]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 90430382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).