3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C23H26IN3OS — CID 23832695

About 3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 23832695) has the molecular formula C23H26IN3OS and a molecular weight of 519.45 g/mol. Its IUPAC name is 3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• PubChem CID: 23832695
• Molecular Formula: C23H26IN3OS
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.08
• IUPAC Name: 3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
• SMILES: Cc1cc(I)ccc1NC(=O)c1sc2nc3c(cc2c1N)CC(C(C)(C)C)CC3
• InChI: InChI=1S/C23H26IN3OS/c1-12-9-15(24)6-8-17(12)26-21(28)20-19(25)16-11-13-10-14(23(2,3)4)5-7-18(13)27-22(16)29-20/h6,8-9,11,14H,5,7,10,25H2,1-4H3,(H,26,28)
• InChIKey: ISWVMUHQAKFNCE-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 68.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The IUPAC name of 3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 23832695) is 3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

What is the SMILES notation for 3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The canonical SMILES for 3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is Cc1cc(I)ccc1NC(=O)c1sc2nc3c(cc2c1N)CC(C(C)(C)C)CC3.

What is the InChIKey of 3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

The InChIKey is ISWVMUHQAKFNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26IN3OS/c1-12-9-15(24)6-8-17(12)26-21(28)20-19(25)16-11-13-10-14(23(2,3)4)5-7-18(13)27-22(16)29-20/h6,8-9,11,14H,5,7,10,25H2,1-4H3,(H,26,28).

What are the key properties of 3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?

3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 519.45 g/mol, XLogP of 6.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-tert-butyl-N-(4-iodo-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 23832695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).