3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one

C27H33NO3S — CID 172595862

About 3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one

3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one (PubChem CID 172595862) has the molecular formula C27H33NO3S and a molecular weight of 451.63 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one
• PubChem CID: 172595862
• Molecular Formula: C27H33NO3S
• Molecular Weight: 451.63 g/mol
• Exact Mass: 451.22
• IUPAC Name: 3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one
• SMILES: CC(C)(C)S(C)(C)Oc1ccc2c(c1)oc(=O)c1cc(C#CCN3CCCCC3)ccc12
• InChI: InChI=1S/C27H33NO3S/c1-27(2,3)32(4,5)31-21-12-14-23-22-13-11-20(10-9-17-28-15-7-6-8-16-28)18-24(22)26(29)30-25(23)19-21/h11-14,18-19H,6-8,15-17H2,1-5H3
• InChIKey: PWXBZZOJGDRCDJ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.63
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one?

The IUPAC name of 3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one (CID 172595862) is 3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one.

What is the SMILES notation for 3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one?

The canonical SMILES for 3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one is CC(C)(C)S(C)(C)Oc1ccc2c(c1)oc(=O)c1cc(C#CCN3CCCCC3)ccc12.

What is the InChIKey of 3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one?

The InChIKey is PWXBZZOJGDRCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3S/c1-27(2,3)32(4,5)31-21-12-14-23-22-13-11-20(10-9-17-28-15-7-6-8-16-28)18-24(22)26(29)30-25(23)19-21/h11-14,18-19H,6-8,15-17H2,1-5H3.

What are the key properties of 3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one?

3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one has a molecular weight of 451.63 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-8-(3-piperidin-1-ylprop-1-ynyl)benzo[c]chromen-6-one is sourced from PubChem (CID 172595862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).