3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C27H28ClN3O2S — CID 163208128

About 3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 163208128) has the molecular formula C27H28ClN3O2S and a molecular weight of 494.06 g/mol. Its IUPAC name is 3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 163208128
• Molecular Formula: C27H28ClN3O2S
• Molecular Weight: 494.06 g/mol
• Exact Mass: 493.16
• IUPAC Name: 3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1/C=C/C(C)(C)N
• InChI: InChI=1S/C27H28ClN3O2S/c1-14-10-15(28)11-19(17(14)6-8-26(2,3)29)18-7-9-30-20-12-16(34-23(18)20)13-31-24(32)21-22(25(31)33)27(21,4)5/h6-12,21-22H,13,29H2,1-5H3/b8-6+
• InChIKey: FOXYRNMWYPILSH-SOFGYWHQSA-N
• XLogP: 5.82
• TPSA: 76.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.06
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 163208128) is 3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1/C=C/C(C)(C)N.

What is the InChIKey of 3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is FOXYRNMWYPILSH-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H28ClN3O2S/c1-14-10-15(28)11-19(17(14)6-8-26(2,3)29)18-7-9-30-20-12-16(34-23(18)20)13-31-24(32)21-22(25(31)33)27(21,4)5/h6-12,21-22H,13,29H2,1-5H3/b8-6+.

What are the key properties of 3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 494.06 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[2-[(E)-3-amino-3-methylbut-1-enyl]-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 163208128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).