4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one

C25H30F2N2OS — CID 142967240

IUPAC4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one
SMILESCc1cc(SNCCC(C)(C)C)ccc1Cc1ccc2[nH]c(=O)cc(C(C)(F)F)c2c1
InChIInChI=1S/C25H30F2N2OS/c1-16-12-19(31-28-11-10-24(2,3)4)8-7-18(16)13-17-6-9-22-20(14-17)21(25(5,26)27)15-23(30)29-22/h6-9,12,14-15,28H,10-11,13H2,1-5H3,(H,29,30)
InChIKeyNEJZMUFPVZWGPZ-UHFFFAOYSA-N
MW444.59 g/mol
LogP6.57
Rot. Bonds7

About 4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one

4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one (PubChem CID 142967240) has the molecular formula C25H30F2N2OS and a molecular weight of 444.59 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one
PubChem CID142967240
Molecular FormulaC25H30F2N2OS
Molecular Weight444.59 g/mol
Exact Mass444.20
IUPAC Name4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one
SMILESCc1cc(SNCCC(C)(C)C)ccc1Cc1ccc2[nH]c(=O)cc(C(C)(F)F)c2c1
InChIInChI=1S/C25H30F2N2OS/c1-16-12-19(31-28-11-10-24(2,3)4)8-7-18(16)13-17-6-9-22-20(14-17)21(25(5,26)27)15-23(30)29-22/h6-9,12,14-15,28H,10-11,13H2,1-5H3,(H,29,30)
InChIKeyNEJZMUFPVZWGPZ-UHFFFAOYSA-N
XLogP6.57
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one?
The IUPAC name of 4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one (CID 142967240) is 4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one is Cc1cc(SNCCC(C)(C)C)ccc1Cc1ccc2[nH]c(=O)cc(C(C)(F)F)c2c1.
What is the InChIKey of 4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one?
The InChIKey is NEJZMUFPVZWGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2OS/c1-16-12-19(31-28-11-10-24(2,3)4)8-7-18(16)13-17-6-9-22-20(14-17)21(25(5,26)27)15-23(30)29-22/h6-9,12,14-15,28H,10-11,13H2,1-5H3,(H,29,30).
What are the key properties of 4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one?
4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one has a molecular weight of 444.59 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-6-[[4-(3,3-dimethylbutylamino)sulfanyl-2-methylphenyl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 142967240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).