(2Z)-1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-ethylidene-3-phenyl-6-propyldecan-1-one

C36H49NOS — CID 155725723

About (2Z)-1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-ethylidene-3-phenyl-6-propyldecan-1-one

(2Z)-1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-ethylidene-3-phenyl-6-propyldecan-1-one (PubChem CID 155725723) has the molecular formula C36H49NOS and a molecular weight of 543.86 g/mol. Its IUPAC name is (2Z)-1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-ethylidene-3-phenyl-6-propyldecan-1-one.

Molecular Properties

• Compound Name: (2Z)-1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-ethylidene-3-phenyl-6-propyldecan-1-one
• PubChem CID: 155725723
• Molecular Formula: C36H49NOS
• Molecular Weight: 543.86 g/mol
• Exact Mass: 543.35
• IUPAC Name: (2Z)-1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-ethylidene-3-phenyl-6-propyldecan-1-one
• SMILES: C/C=C(\C(=O)c1cc2cc3c(nc2s1)CC[C@H](C(C)(C)C)C3)C(CCC(CCC)CCCC)c1ccccc1
• InChI: InChI=1S/C36H49NOS/c1-7-10-15-25(14-8-2)18-20-31(26-16-12-11-13-17-26)30(9-3)34(38)33-24-28-22-27-23-29(36(4,5)6)19-21-32(27)37-35(28)39-33/h9,11-13,16-17,22,24-25,29,31H,7-8,10,14-15,18-21,23H2,1-6H3/b30-9-/t25?,29-,31?/m0/s1
• InChIKey: MCRVTQSKMAMVKW-BJVQOOFMSA-N
• XLogP: 10.75
• TPSA: 29.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.86
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2Z)-1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-ethylidene-3-phenyl-6-propyldecan-1-one (CID 155725723) is (2Z)-1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-ethylidene-3-phenyl-6-propyldecan-1-one.

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

The canonical SMILES for (2Z)-1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-ethylidene-3-phenyl-6-propyldecan-1-one is C/C=C(\C(=O)c1cc2cc3c(nc2s1)CC[C@H](C(C)(C)C)C3)C(CCC(CCC)CCCC)c1ccccc1.

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

The InChIKey is MCRVTQSKMAMVKW-BJVQOOFMSA-N. The full InChI is InChI=1S/C36H49NOS/c1-7-10-15-25(14-8-2)18-20-31(26-16-12-11-13-17-26)30(9-3)34(38)33-24-28-22-27-23-29(36(4,5)6)19-21-32(27)37-35(28)39-33/h9,11-13,16-17,22,24-25,29,31H,7-8,10,14-15,18-21,23H2,1-6H3/b30-9-/t25?,29-,31?/m0/s1.

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

(2Z)-1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-ethylidene-3-phenyl-6-propyldecan-1-one has a molecular weight of 543.86 g/mol, XLogP of 10.75, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-[(6S)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl]-2-ethylidene-3-phenyl-6-propyldecan-1-one is sourced from PubChem (CID 155725723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).