N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C25H26N6OS — CID 58749825

About N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 58749825) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• PubChem CID: 58749825
• Molecular Formula: C25H26N6OS
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.19
• IUPAC Name: N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• SMILES: CC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN=[N+]=[N-])c4ccc(C#N)cc4)cc3cc2C1
• InChI: InChI=1S/C25H26N6OS/c1-25(2,3)19-8-9-20-17(11-19)10-18-12-22(33-24(18)30-20)23(32)29-21(14-28-31-27)16-6-4-15(13-26)5-7-16/h4-7,10,12,19,21H,8-9,11,14H2,1-3H3,(H,29,32)/t19?,21-/m1/s1
• InChIKey: WIDGUFSVDFGOCQ-VGAJERRHSA-N
• XLogP: 6.10
• TPSA: 114.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The IUPAC name of N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 58749825) is N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

What is the SMILES notation for N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The canonical SMILES for N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN=[N+]=[N-])c4ccc(C#N)cc4)cc3cc2C1.

What is the InChIKey of N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The InChIKey is WIDGUFSVDFGOCQ-VGAJERRHSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-25(2,3)19-8-9-20-17(11-19)10-18-12-22(33-24(18)30-20)23(32)29-21(14-28-31-27)16-6-4-15(13-26)5-7-16/h4-7,10,12,19,21H,8-9,11,14H2,1-3H3,(H,29,32)/t19?,21-/m1/s1.

What are the key properties of N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-azido-1-(4-cyanophenyl)ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 58749825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).