3-[[7-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C29H26ClN3O2S2 — CID 163577454

About 3-[[7-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[[7-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 163577454) has the molecular formula C29H26ClN3O2S2 and a molecular weight of 548.13 g/mol. Its IUPAC name is 3-[[7-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]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-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• PubChem CID: 163577454
• Molecular Formula: C29H26ClN3O2S2
• Molecular Weight: 548.13 g/mol
• Exact Mass: 547.12
• IUPAC Name: 3-[[7-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• SMILES: CC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)c6c(C=C7CCNCC7)csc6c5)c4s3)C(=O)C21
• InChI: InChI=1S/C29H26ClN3O2S2/c1-29(2)24-25(29)28(35)33(27(24)34)13-18-12-21-26(37-18)19(5-8-32-21)16-10-20(30)23-17(14-36-22(23)11-16)9-15-3-6-31-7-4-15/h5,8-12,14,24-25,31H,3-4,6-7,13H2,1-2H3
• InChIKey: GESGNHCAWKBPCE-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.13
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
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-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]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-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 163577454) is 3-[[7-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]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-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]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-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(Cc3cc4nccc(-c5cc(Cl)c6c(C=C7CCNCC7)csc6c5)c4s3)C(=O)C21.

What is the InChIKey of 3-[[7-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

The InChIKey is GESGNHCAWKBPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O2S2/c1-29(2)24-25(29)28(35)33(27(24)34)13-18-12-21-26(37-18)19(5-8-32-21)16-10-20(30)23-17(14-36-22(23)11-16)9-15-3-6-31-7-4-15/h5,8-12,14,24-25,31H,3-4,6-7,13H2,1-2H3.

What are the key properties of 3-[[7-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]thieno[3,2-b]pyridin-2-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?

3-[[7-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]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 548.13 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[4-chloro-3-(piperidin-4-ylidenemethyl)-1-benzothiophen-6-yl]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 163577454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).