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

C28H31FN4O6S3 — CID 136612650

IUPACN-[[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
SMILESCC(C1C2C=CCC21)C1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)C(=O)N(Cc2ccc(F)cc2)[C@H]1C
InChIInChI=1S/C28H31FN4O6S3/c1-14(22-19-5-4-6-20(19)22)21-15(2)33(12-16-7-9-18(29)10-8-16)28(35)23(24(21)34)26-31-27-25(42(38,39)32-26)17(13-40-27)11-30-41(3,36)37/h4-5,7-10,13-15,19-22,30,34H,6,11-12H2,1-3H3,(H,31,32)/t14?,15-,19?,20?,21?,22?/m0/s1
InChIKeyHPQQQVGBDKRLFU-XETIXLGFSA-N
MW634.78 g/mol
LogP3.77
Rot. Bonds8

About 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

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 (PubChem CID 136612650) has the molecular formula C28H31FN4O6S3 and a molecular weight of 634.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID136612650
Molecular FormulaC28H31FN4O6S3
Molecular Weight634.78 g/mol
Exact Mass634.14
IUPAC NameN-[[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
SMILESCC(C1C2C=CCC21)C1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)C(=O)N(Cc2ccc(F)cc2)[C@H]1C
InChIInChI=1S/C28H31FN4O6S3/c1-14(22-19-5-4-6-20(19)22)21-15(2)33(12-16-7-9-18(29)10-8-16)28(35)23(24(21)34)26-31-27-25(42(38,39)32-26)17(13-40-27)11-30-41(3,36)37/h4-5,7-10,13-15,19-22,30,34H,6,11-12H2,1-3H3,(H,31,32)/t14?,15-,19?,20?,21?,22?/m0/s1
InChIKeyHPQQQVGBDKRLFU-XETIXLGFSA-N
XLogP3.77
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.78
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C1C2C=CCC21)C1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)C(=O)N(Cc2ccc(F)cc2)[C@H]1C.
What is the InChIKey of 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?
The InChIKey is HPQQQVGBDKRLFU-XETIXLGFSA-N. The full InChI is InChI=1S/C28H31FN4O6S3/c1-14(22-19-5-4-6-20(19)22)21-15(2)33(12-16-7-9-18(29)10-8-16)28(35)23(24(21)34)26-31-27-25(42(38,39)32-26)17(13-40-27)11-30-41(3,36)37/h4-5,7-10,13-15,19-22,30,34H,6,11-12H2,1-3H3,(H,31,32)/t14?,15-,19?,20?,21?,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 634.78 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136612650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).