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

C27H32N4O8S3 — CID 136595143

IUPACN-[[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
SMILESCOc1ccc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CNS(C)(=O)=O)csc4N3)=C(O)[C@@H]3C4CCC(CC4)C32)c(OC)c1
InChIInChI=1S/C27H32N4O8S3/c1-38-18-9-8-16(19(10-18)39-2)12-31-22-15-6-4-14(5-7-15)20(22)23(32)21(27(31)33)25-29-26-24(42(36,37)30-25)17(13-40-26)11-28-41(3,34)35/h8-10,13-15,20,22,28,32H,4-7,11-12H2,1-3H3,(H,29,30)/t14?,15?,20-,22?/m1/s1
InChIKeyNNFIVKIZAJMVBH-OGTVSUSXSA-N
MW636.77 g/mol
LogP2.99
Rot. Bonds8

About 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

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 (PubChem CID 136595143) has the molecular formula C27H32N4O8S3 and a molecular weight of 636.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID136595143
Molecular FormulaC27H32N4O8S3
Molecular Weight636.77 g/mol
Exact Mass636.14
IUPAC NameN-[[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
SMILESCOc1ccc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CNS(C)(=O)=O)csc4N3)=C(O)[C@@H]3C4CCC(CC4)C32)c(OC)c1
InChIInChI=1S/C27H32N4O8S3/c1-38-18-9-8-16(19(10-18)39-2)12-31-22-15-6-4-14(5-7-15)20(22)23(32)21(27(31)33)25-29-26-24(42(36,37)30-25)17(13-40-26)11-28-41(3,34)35/h8-10,13-15,20,22,28,32H,4-7,11-12H2,1-3H3,(H,29,30)/t14?,15?,20-,22?/m1/s1
InChIKeyNNFIVKIZAJMVBH-OGTVSUSXSA-N
XLogP2.99
TPSA163.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.77
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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
(2S,7R)-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatetracyclo[8.3.1.18,12.02,7]pentadec-5-en-4-one
CID 146747583
N-[[(3aS,4R,5S,6aR)-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methyl]methanesulfonamide
CID 146118451
N-[[3-[1-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
CID 90954569
(4aS,7aR)-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-N-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridine-3-carbothioamide
CID 162686931
4-amino-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide
CID 63362655
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601858
(3S,4R)-3-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]azetidin-2-one
CID 56624269
N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide
CID 103611740
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 95663808
(1S,5R)-N-[(2,4-dimethoxyphenyl)methyl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 119071131
(3aS,7aS)-1-[(2,4-dimethoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydroindole-2,6-dione
CID 124567118

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CNS(C)(=O)=O)csc4N3)=C(O)[C@@H]3C4CCC(CC4)C32)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is NNFIVKIZAJMVBH-OGTVSUSXSA-N. The full InChI is InChI=1S/C27H32N4O8S3/c1-38-18-9-8-16(19(10-18)39-2)12-31-22-15-6-4-14(5-7-15)20(22)23(32)21(27(31)33)25-29-26-24(42(36,37)30-25)17(13-40-26)11-28-41(3,34)35/h8-10,13-15,20,22,28,32H,4-7,11-12H2,1-3H3,(H,29,30)/t14?,15?,20-,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 636.77 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136595143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).