1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one

C₁₈H₁₉NOS — CID 155726073

About 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one

1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one (PubChem CID 155726073) has the molecular formula C₁₈H₁₉NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one
• PubChem CID: 155726073
• Molecular Formula: C₁₈H₁₉NOS
• Molecular Weight: 297.42 g/mol
• Exact Mass: 297.12
• IUPAC Name: 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one
• SMILES: C#CC(=O)c1cc2cc3c(nc2s1)CC[C@H](C(C)(C)C)C3
• InChI: InChI=1S/C18H19NOS/c1-5-15(20)16-10-12-8-11-9-13(18(2,3)4)6-7-14(11)19-17(12)21-16/h1,8,10,13H,6-7,9H2,2-4H3/t13-/m0/s1
• InChIKey: GWGGDRPUTAVOCA-ZDUSSCGKSA-N
• XLogP: 4.26
• TPSA: 29.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.42
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one?

The IUPAC name of 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one (CID 155726073) is 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one.

What is the SMILES notation for 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one?

The canonical SMILES for 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one is C#CC(=O)c1cc2cc3c(nc2s1)CC[C@H](C(C)(C)C)C3.

What is the InChIKey of 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one?

The InChIKey is GWGGDRPUTAVOCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NOS/c1-5-15(20)16-10-12-8-11-9-13(18(2,3)4)6-7-14(11)19-17(12)21-16/h1,8,10,13H,6-7,9H2,2-4H3/t13-/m0/s1.

What are the key properties of 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one?

1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one has a molecular weight of 297.42 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 155726073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155726073 — identifiers, structure, computed properties (public domain)

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