N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide

C21H19FN2O4S2 — CID 67447418

IUPACN-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide
SMILESCOc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(CCNS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H19FN2O4S2/c1-28-17-6-5-16-19(14-8-10-29-20(14)21(25)24-16)18(17)13-4-3-12(15(22)11-13)7-9-23-30(2,26)27/h3-6,8,10-11,23H,7,9H2,1-2H3,(H,24,25)
InChIKeyRXOTZPZSQABSBY-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.65
Rot. Bonds6

About N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide

N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide (PubChem CID 67447418) has the molecular formula C21H19FN2O4S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide
PubChem CID67447418
Molecular FormulaC21H19FN2O4S2
Molecular Weight446.53 g/mol
Exact Mass446.08
IUPAC NameN-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide
SMILESCOc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(CCNS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H19FN2O4S2/c1-28-17-6-5-16-19(14-8-10-29-20(14)21(25)24-16)18(17)13-4-3-12(15(22)11-13)7-9-23-30(2,26)27/h3-6,8,10-11,23H,7,9H2,1-2H3,(H,24,25)
InChIKeyRXOTZPZSQABSBY-UHFFFAOYSA-N
XLogP3.65
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide (CID 67447418) is N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide is COc1ccc2[nH]c(=O)c3sccc3c2c1-c1ccc(CCNS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide?
The InChIKey is RXOTZPZSQABSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S2/c1-28-17-6-5-16-19(14-8-10-29-20(14)21(25)24-16)18(17)13-4-3-12(15(22)11-13)7-9-23-30(2,26)27/h3-6,8,10-11,23H,7,9H2,1-2H3,(H,24,25).
What are the key properties of N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide?
N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide has a molecular weight of 446.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-fluoro-4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 67447418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).