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

C22H21F3N4O6S3 — CID 152778302

IUPACN-[[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
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)c(F)c3F)C1=O)N2
InChIInChI=1S/C22H21F3N4O6S3/c1-37(32,33)26-7-11-9-36-21-19(11)38(34,35)28-20(27-21)15-18(30)12-3-2-4-14(12)29(22(15)31)8-10-5-6-13(23)17(25)16(10)24/h5-6,9,12,14,26,30H,2-4,7-8H2,1H3,(H,27,28)/t12-,14+/m1/s1
InChIKeyGCIUMFNFXUTMGR-OCCSQVGLSA-N
MW590.63 g/mol
LogP2.75
Rot. Bonds6

About 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

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 (PubChem CID 152778302) has the molecular formula C22H21F3N4O6S3 and a molecular weight of 590.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID152778302
Molecular FormulaC22H21F3N4O6S3
Molecular Weight590.63 g/mol
Exact Mass590.06
IUPAC NameN-[[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
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)c(F)c3F)C1=O)N2
InChIInChI=1S/C22H21F3N4O6S3/c1-37(32,33)26-7-11-9-36-21-19(11)38(34,35)28-20(27-21)15-18(30)12-3-2-4-14(12)29(22(15)31)8-10-5-6-13(23)17(25)16(10)24/h5-6,9,12,14,26,30H,2-4,7-8H2,1H3,(H,27,28)/t12-,14+/m1/s1
InChIKeyGCIUMFNFXUTMGR-OCCSQVGLSA-N
XLogP2.75
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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]-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-[(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
1-(cyclohexylmethyl)-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 152983340
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-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-6-hydroxy-4-oxo-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 135936772
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)c(F)c3F)C1=O)N2.
What is the InChIKey of 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?
The InChIKey is GCIUMFNFXUTMGR-OCCSQVGLSA-N. The full InChI is InChI=1S/C22H21F3N4O6S3/c1-37(32,33)26-7-11-9-36-21-19(11)38(34,35)28-20(27-21)15-18(30)12-3-2-4-14(12)29(22(15)31)8-10-5-6-13(23)17(25)16(10)24/h5-6,9,12,14,26,30H,2-4,7-8H2,1H3,(H,27,28)/t12-,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 590.63 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 152778302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).