3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile

C29H28N6OS2 — CID 173220067

About 3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile

3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile (PubChem CID 173220067) has the molecular formula C29H28N6OS2 and a molecular weight of 540.72 g/mol. Its IUPAC name is 3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile.

Molecular Properties

• Compound Name: 3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile
• PubChem CID: 173220067
• Molecular Formula: C29H28N6OS2
• Molecular Weight: 540.72 g/mol
• Exact Mass: 540.18
• IUPAC Name: 3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile
• SMILES: CC1C(=C2S/C(=N\c3cc(C#N)ccc3NCCN(C)C)N(Cc3ccccc3)C2=O)Sc2ncccc21
• InChI: InChI=1S/C29H28N6OS2/c1-19-22-10-7-13-32-27(22)37-25(19)26-28(36)35(18-20-8-5-4-6-9-20)29(38-26)33-24-16-21(17-30)11-12-23(24)31-14-15-34(2)3/h4-13,16,19,31H,14-15,18H2,1-3H3/b26-25?,33-29-
• InChIKey: KGFSQLIKYISLSZ-GZIVOGHKSA-N
• XLogP: 5.81
• TPSA: 84.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.72
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile?

The IUPAC name of 3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile (CID 173220067) is 3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile.

What is the SMILES notation for 3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile?

The canonical SMILES for 3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile is CC1C(=C2S/C(=N\c3cc(C#N)ccc3NCCN(C)C)N(Cc3ccccc3)C2=O)Sc2ncccc21.

What is the InChIKey of 3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile?

The InChIKey is KGFSQLIKYISLSZ-GZIVOGHKSA-N. The full InChI is InChI=1S/C29H28N6OS2/c1-19-22-10-7-13-32-27(22)37-25(19)26-28(36)35(18-20-8-5-4-6-9-20)29(38-26)33-24-16-21(17-30)11-12-23(24)31-14-15-34(2)3/h4-13,16,19,31H,14-15,18H2,1-3H3/b26-25?,33-29-.

What are the key properties of 3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile?

3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile has a molecular weight of 540.72 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-benzyl-5-(3-methyl-3H-thieno[2,3-b]pyridin-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-[2-(dimethylamino)ethylamino]benzonitrile is sourced from PubChem (CID 173220067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).