3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C29H33ClN4O2S — CID 146478757

About 3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 146478757) has the molecular formula C29H33ClN4O2S and a molecular weight of 537.13 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 146478757
• Molecular Formula: C29H33ClN4O2S
• Molecular Weight: 537.13 g/mol
• Exact Mass: 536.20
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1CCN(C(C)C)CC1C
• InChI: InChI=1S/C29H33ClN4O2S/c1-16(2)32-7-8-33(18(4)13-32)15-25-17(3)9-19(30)10-22(25)21-5-6-31-26-11-20(37-27(21)26)14-34-28(35)23-12-24(23)29(34)36/h5-6,9-11,16,18,23-24H,7-8,12-15H2,1-4H3
• InChIKey: GUKQXOAKKVIXKN-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 56.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.13
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 146478757) is 3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

What is the SMILES notation for 3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)C5CC5C4=O)sc23)c1CN1CCN(C(C)C)CC1C.

What is the InChIKey of 3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is GUKQXOAKKVIXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2S/c1-16(2)32-7-8-33(18(4)13-32)15-25-17(3)9-19(30)10-22(25)21-5-6-31-26-11-20(37-27(21)26)14-34-28(35)23-12-24(23)29(34)36/h5-6,9-11,16,18,23-24H,7-8,12-15H2,1-4H3.

What are the key properties of 3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 537.13 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-3-methyl-2-[(2-methyl-4-propan-2-ylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 146478757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).