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

C22H22N2O5S2 — CID 122549683

IUPACN-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide
SMILESCCN(CCOc1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1)S(C)(=O)=O
InChIInChI=1S/C22H22N2O5S2/c1-3-24(31(2,27)28)11-12-29-15-6-4-14(5-7-15)19-18(25)9-8-17-20(19)16-10-13-30-21(16)22(26)23-17/h4-10,13,25H,3,11-12H2,1-2H3,(H,23,26)
InChIKeyKAHALPYLILMLLE-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.78
Rot. Bonds7

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

N-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide (PubChem CID 122549683) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide
PubChem CID122549683
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC NameN-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide
SMILESCCN(CCOc1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1)S(C)(=O)=O
InChIInChI=1S/C22H22N2O5S2/c1-3-24(31(2,27)28)11-12-29-15-6-4-14(5-7-15)19-18(25)9-8-17-20(19)16-10-13-30-21(16)22(26)23-17/h4-10,13,25H,3,11-12H2,1-2H3,(H,23,26)
InChIKeyKAHALPYLILMLLE-UHFFFAOYSA-N
XLogP3.78
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide
CID 67450781
4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide
CID 67447501
4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzonitrile
CID 67449491
N-[2-hydroxy-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]methanesulfonamide
CID 67450562
9-[4-[(2S)-1-(dimethylamino)propan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450831
9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67448290
9-[4-(2-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 67448385
9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 123910794
9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 67450109
9-(4-chloro-3-fluorophenyl)-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 53472668
9-[(E)-3-(diethylamino)prop-1-enyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67448665
2-[[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]sulfonylamino]ethyl methanesulfonate
CID 86689549

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide (CID 122549683) is N-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide is CCN(CCOc1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide?
The InChIKey is KAHALPYLILMLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-3-24(31(2,27)28)11-12-29-15-6-4-14(5-7-15)19-18(25)9-8-17-20(19)16-10-13-30-21(16)22(26)23-17/h4-10,13,25H,3,11-12H2,1-2H3,(H,23,26).
What are the key properties of N-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide?
N-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide has a molecular weight of 458.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 122549683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).