2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid

C18H12F3NO3S — CID 23614328

IUPAC2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccc(F)cc21
InChIInChI=1S/C18H12F3NO3S/c19-11-4-5-12-14(6-11)22(8-17(24)25)16(7-15(12)23)26-9-10-2-1-3-13(20)18(10)21/h1-7H,8-9H2,(H,24,25)
InChIKeySWIPKGCTUJYOSU-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.80
Rot. Bonds5

About 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid

2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid (PubChem CID 23614328) has the molecular formula C18H12F3NO3S and a molecular weight of 379.36 g/mol. Its IUPAC name is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid
PubChem CID23614328
Molecular FormulaC18H12F3NO3S
Molecular Weight379.36 g/mol
Exact Mass379.05
IUPAC Name2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccc(F)cc21
InChIInChI=1S/C18H12F3NO3S/c19-11-4-5-12-14(6-11)22(8-17(24)25)16(7-15(12)23)26-9-10-2-1-3-13(20)18(10)21/h1-7H,8-9H2,(H,24,25)
InChIKeySWIPKGCTUJYOSU-UHFFFAOYSA-N
XLogP3.80
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid (CID 23614328) is 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid is O=C(O)Cn1c(SCc2cccc(F)c2F)cc(=O)c2ccc(F)cc21.
What is the InChIKey of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid?
The InChIKey is SWIPKGCTUJYOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3S/c19-11-4-5-12-14(6-11)22(8-17(24)25)16(7-15(12)23)26-9-10-2-1-3-13(20)18(10)21/h1-7H,8-9H2,(H,24,25).
What are the key properties of 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid?
2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid has a molecular weight of 379.36 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,3-difluorophenyl)methylsulfanyl]-7-fluoro-4-oxoquinolin-1-yl]acetic acid is sourced from PubChem (CID 23614328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).