[C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium

C28H38N9O2S+ — CID 162376227

About [C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium

[C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium (PubChem CID 162376227) has the molecular formula C28H38N9O2S+ and a molecular weight of 564.74 g/mol. Its IUPAC name is [C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium.

Molecular Properties

• Compound Name: [C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium
• PubChem CID: 162376227
• Molecular Formula: C28H38N9O2S+
• Molecular Weight: 564.74 g/mol
• Exact Mass: 564.29
• IUPAC Name: [C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium
• SMILES: [H]/N=C(/N=C(\[OH2+])[C@@]1(C)CCCc2sc(N)c(C#N)c21)c1cc(N2CC3CC(C2)N3)nc(O[C@@H](C)[C@@H]2CCCN2C)n1
• InChI: InChI=1S/C28H37N9O2S/c1-15(20-6-5-9-36(20)3)39-27-33-19(11-22(34-27)37-13-16-10-17(14-37)32-16)24(30)35-26(38)28(2)8-4-7-21-23(28)18(12-29)25(31)40-21/h11,15-17,20,32H,4-10,13-14,31H2,1-3H3,(H2,30,35,38)/p+1/t15-,16?,17?,20-,28-/m0/s1
• InChIKey: TXKYFOSUYSUTHG-NPBONXSMSA-O
• XLogP: 2.15
• TPSA: 162.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.74
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium?

The IUPAC name of [C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium (CID 162376227) is [C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium.

What is the SMILES notation for [C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium?

The canonical SMILES for [C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium is [H]/N=C(/N=C(\[OH2+])[C@@]1(C)CCCc2sc(N)c(C#N)c21)c1cc(N2CC3CC(C2)N3)nc(O[C@@H](C)[C@@H]2CCCN2C)n1.

What is the InChIKey of [C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium?

The InChIKey is TXKYFOSUYSUTHG-NPBONXSMSA-O. The full InChI is InChI=1S/C28H37N9O2S/c1-15(20-6-5-9-36(20)3)39-27-33-19(11-22(34-27)37-13-16-10-17(14-37)32-16)24(30)35-26(38)28(2)8-4-7-21-23(28)18(12-29)25(31)40-21/h11,15-17,20,32H,4-10,13-14,31H2,1-3H3,(H2,30,35,38)/p+1/t15-,16?,17?,20-,28-/m0/s1.

What are the key properties of [C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium?

[C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium has a molecular weight of 564.74 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [C-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-N-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboximidoyl]carbonimidoyl]oxidanium is sourced from PubChem (CID 162376227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).