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

C25H32N2O3S — CID 138649676

IUPACN-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCCS(C)(CC)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIInChI=1S/C25H32N2O3S/c1-7-31(6,8-2)22-13-18(25(3,4)5)20(14-21(22)28)27-24(30)17-15-26-19-12-10-9-11-16(19)23(17)29/h9-15,28H,7-8H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyYWCGWMIHVJZWIV-UHFFFAOYSA-N
MW440.61 g/mol
LogP5.62
Rot. Bonds5

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

N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 138649676) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID138649676
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC NameN-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCCS(C)(CC)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIInChI=1S/C25H32N2O3S/c1-7-31(6,8-2)22-13-18(25(3,4)5)20(14-21(22)28)27-24(30)17-15-26-19-12-10-9-11-16(19)23(17)29/h9-15,28H,7-8H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyYWCGWMIHVJZWIV-UHFFFAOYSA-N
XLogP5.62
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59544162
N-(4-tert-butyl-2-ethyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 87461578
N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 138650069
N-(4-tert-butyl-5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 53247257
N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 130421660
N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 167163845
ethane;N-(2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide;propane
CID 90785095
N-(2,4-ditert-butyl-5-hydroxyphenyl)-8-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 87461460
5-amino-2-tert-butyl-3-deuterio-4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenol;N-[4-tert-butyl-3-deuterio-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide;4-oxo-1H-quinoline-3-carboxylic acid
CID 160539867
N-(5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 169084828
N-(2,4-ditert-butyl-5-hydroxyphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 59410073
[1-[4-tert-butyl-3-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] carbamate
CID 175115310

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide (CID 138649676) is N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide is CCS(C)(CC)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O.
What is the InChIKey of N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is YWCGWMIHVJZWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-7-31(6,8-2)22-13-18(25(3,4)5)20(14-21(22)28)27-24(30)17-15-26-19-12-10-9-11-16(19)23(17)29/h9-15,28H,7-8H2,1-6H3,(H,26,29)(H,27,30).
What are the key properties of N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide?
N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 440.61 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 138649676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).