N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

C23H24F2N4O6S3 — CID 135936760

IUPACN-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3CCCCC3N(Cc3ccc(F)cc3F)C1=O)N2
InChIInChI=1S/C23H24F2N4O6S3/c1-37(32,33)26-9-13-11-36-22-20(13)38(34,35)28-21(27-22)18-19(30)15-4-2-3-5-17(15)29(23(18)31)10-12-6-7-14(24)8-16(12)25/h6-8,11,15,17,26,30H,2-5,9-10H2,1H3,(H,27,28)
InChIKeyVXRFOGWRLHOWNI-UHFFFAOYSA-N
MW586.66 g/mol
LogP3.00
Rot. Bonds6

About N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (PubChem CID 135936760) has the molecular formula C23H24F2N4O6S3 and a molecular weight of 586.66 g/mol. Its IUPAC name is N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
PubChem CID135936760
Molecular FormulaC23H24F2N4O6S3
Molecular Weight586.66 g/mol
Exact Mass586.08
IUPAC NameN-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3CCCCC3N(Cc3ccc(F)cc3F)C1=O)N2
InChIInChI=1S/C23H24F2N4O6S3/c1-37(32,33)26-9-13-11-36-22-20(13)38(34,35)28-21(27-22)18-19(30)15-4-2-3-5-17(15)29(23(18)31)10-12-6-7-14(24)8-16(12)25/h6-8,11,15,17,26,30H,2-5,9-10H2,1H3,(H,27,28)
InChIKeyVXRFOGWRLHOWNI-UHFFFAOYSA-N
XLogP3.00
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.66
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-[(4aR,7aS)-4-hydroxy-2-oxo-1-[(2,3,4-trifluorophenyl)methyl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 152778302
1-[(2-chloro-4-fluorophenyl)methyl]-4-hydroxy-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one
CID 157218125
N-[[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936710
N-[[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2-propyl-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936702
N-[[3-[(7R)-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 136595143
N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 91252015
N-[[3-[(2S,3R)-3-[1-(6-bicyclo[3.1.0]hex-2-enyl)ethyl]-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-methyl-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 136612650
N-[[3-[1-[(4-fluorophenyl)methyl]-2,4-dioxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 91281775
N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-11-oxa-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936742
N-[[3-[6-hydroxy-4-oxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undeca-5,9-dien-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 135936745
4-hydroxy-1-(3-methylbutyl)-3-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-2-one
CID 158996533
N-[[3-[6-cyclopentyl-1-[(4-fluorophenyl)methyl]-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 90907181

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (CID 135936760) is N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)C3CCCCC3N(Cc3ccc(F)cc3F)C1=O)N2.
What is the InChIKey of N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The InChIKey is VXRFOGWRLHOWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O6S3/c1-37(32,33)26-9-13-11-36-22-20(13)38(34,35)28-21(27-22)18-19(30)15-4-2-3-5-17(15)29(23(18)31)10-12-6-7-14(24)8-16(12)25/h6-8,11,15,17,26,30H,2-5,9-10H2,1H3,(H,27,28).
What are the key properties of N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide has a molecular weight of 586.66 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-[(2,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-4a,5,6,7,8,8a-hexahydroquinolin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 135936760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).