2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile

C26H26N6OS — CID 44578719

About 2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile

2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 44578719) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 44578719
• Molecular Formula: C26H26N6OS
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.19
• IUPAC Name: 2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile
• SMILES: Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CC[C@H](N(C)C)C4)cc23)ccc2[nH]ccc12
• InChI: InChI=1S/C26H26N6OS/c1-16-20-8-10-28-23(20)6-5-22(16)30-25-17(13-27)14-29-26-21(25)12-19(34-26)4-7-24(33)32-11-9-18(15-32)31(2)3/h4-8,10,12,14,18,28H,9,11,15H2,1-3H3,(H,29,30)/b7-4+/t18-/m0/s1
• InChIKey: XEAWPTQREKCGSA-UKTKYZJWSA-N
• XLogP: 4.88
• TPSA: 88.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile (CID 44578719) is 2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile is Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CC[C@H](N(C)C)C4)cc23)ccc2[nH]ccc12.

What is the InChIKey of 2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?

The InChIKey is XEAWPTQREKCGSA-UKTKYZJWSA-N. The full InChI is InChI=1S/C26H26N6OS/c1-16-20-8-10-28-23(20)6-5-22(16)30-25-17(13-27)14-29-26-21(25)12-19(34-26)4-7-24(33)32-11-9-18(15-32)31(2)3/h4-8,10,12,14,18,28H,9,11,15H2,1-3H3,(H,29,30)/b7-4+/t18-/m0/s1.

What are the key properties of 2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile?

2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 470.60 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 44578719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).