3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one

C20H25ClF2N2O2S — CID 145049165

IUPAC3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one
SMILESCC(NSC(C)(C)C)c1cc2cc(Cl)c(OCC3CC(F)(F)C3)cc2[nH]c1=O
InChIInChI=1S/C20H25ClF2N2O2S/c1-11(25-28-19(2,3)4)14-5-13-6-15(21)17(7-16(13)24-18(14)26)27-10-12-8-20(22,23)9-12/h5-7,11-12,25H,8-10H2,1-4H3,(H,24,26)
InChIKeyYHUFZCIXPWMJKN-UHFFFAOYSA-N
MW430.95 g/mol
LogP5.70
Rot. Bonds6

About 3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one

3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one (PubChem CID 145049165) has the molecular formula C20H25ClF2N2O2S and a molecular weight of 430.95 g/mol. Its IUPAC name is 3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one
PubChem CID145049165
Molecular FormulaC20H25ClF2N2O2S
Molecular Weight430.95 g/mol
Exact Mass430.13
IUPAC Name3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one
SMILESCC(NSC(C)(C)C)c1cc2cc(Cl)c(OCC3CC(F)(F)C3)cc2[nH]c1=O
InChIInChI=1S/C20H25ClF2N2O2S/c1-11(25-28-19(2,3)4)14-5-13-6-15(21)17(7-16(13)24-18(14)26)27-10-12-8-20(22,23)9-12/h5-7,11-12,25H,8-10H2,1-4H3,(H,24,26)
InChIKeyYHUFZCIXPWMJKN-UHFFFAOYSA-N
XLogP5.70
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.95
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one?
The IUPAC name of 3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one (CID 145049165) is 3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one.
What is the SMILES notation for 3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one?
The canonical SMILES for 3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one is CC(NSC(C)(C)C)c1cc2cc(Cl)c(OCC3CC(F)(F)C3)cc2[nH]c1=O.
What is the InChIKey of 3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one?
The InChIKey is YHUFZCIXPWMJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N2O2S/c1-11(25-28-19(2,3)4)14-5-13-6-15(21)17(7-16(13)24-18(14)26)27-10-12-8-20(22,23)9-12/h5-7,11-12,25H,8-10H2,1-4H3,(H,24,26).
What are the key properties of 3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one?
3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one has a molecular weight of 430.95 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(tert-butylsulfanylamino)ethyl]-6-chloro-7-[(3,3-difluorocyclobutyl)methoxy]-1H-quinolin-2-one is sourced from PubChem (CID 145049165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).