N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide

C26H34N2O3S — CID 138650069

About N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide

N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 138650069) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
• PubChem CID: 138650069
• Molecular Formula: C26H34N2O3S
• Molecular Weight: 454.64 g/mol
• Exact Mass: 454.23
• IUPAC Name: N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
• SMILES: CC(C)(C)c1cc(S(C)(C)C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
• InChI: InChI=1S/C26H34N2O3S/c1-25(2,3)18-13-22(32(7,8)26(4,5)6)20(14-21(18)29)28-24(31)17-15-27-19-12-10-9-11-16(19)23(17)30/h9-15,29H,1-8H3,(H,27,30)(H,28,31)
• InChIKey: DHDRLBGNTWJZTQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 82.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.64
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?

The IUPAC name of N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide (CID 138650069) is N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?

The canonical SMILES for N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide is CC(C)(C)c1cc(S(C)(C)C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O.

What is the InChIKey of N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?

The InChIKey is DHDRLBGNTWJZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-25(2,3)18-13-22(32(7,8)26(4,5)6)20(14-21(18)29)28-24(31)17-15-27-19-12-10-9-11-16(19)23(17)30/h9-15,29H,1-8H3,(H,27,30)(H,28,31).

What are the key properties of N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?

N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 454.64 g/mol, XLogP of 6.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 138650069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).