8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile

C27H27N5O2S — CID 174233626

About 8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile

8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 174233626) has the molecular formula C27H27N5O2S and a molecular weight of 485.61 g/mol. Its IUPAC name is 8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
• PubChem CID: 174233626
• Molecular Formula: C27H27N5O2S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.19
• IUPAC Name: 8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile
• SMILES: CC(c1cc2nccc(-c3cc(C#N)cc4c3N([C@H]3CCNC3)CCC4)c2s1)N1C(=O)CCC1=O
• InChI: InChI=1S/C27H27N5O2S/c1-16(32-24(33)4-5-25(32)34)23-13-22-27(35-23)20(7-9-30-22)21-12-17(14-28)11-18-3-2-10-31(26(18)21)19-6-8-29-15-19/h7,9,11-13,16,19,29H,2-6,8,10,15H2,1H3/t16?,19-/m0/s1
• InChIKey: VJIRDEDQSNOOIZ-CVMIBEPCSA-N
• XLogP: 4.16
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?

The IUPAC name of 8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 174233626) is 8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile.

What is the SMILES notation for 8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?

The canonical SMILES for 8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is CC(c1cc2nccc(-c3cc(C#N)cc4c3N([C@H]3CCNC3)CCC4)c2s1)N1C(=O)CCC1=O.

What is the InChIKey of 8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?

The InChIKey is VJIRDEDQSNOOIZ-CVMIBEPCSA-N. The full InChI is InChI=1S/C27H27N5O2S/c1-16(32-24(33)4-5-25(32)34)23-13-22-27(35-23)20(7-9-30-22)21-12-17(14-28)11-18-3-2-10-31(26(18)21)19-6-8-29-15-19/h7,9,11-13,16,19,29H,2-6,8,10,15H2,1H3/t16?,19-/m0/s1.

What are the key properties of 8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile?

8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 485.61 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[1-(2,5-dioxopyrrolidin-1-yl)ethyl]thieno[3,2-b]pyridin-7-yl]-1-[(3S)-pyrrolidin-3-yl]-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 174233626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).