N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide

C25H25FN4O5S2 — CID 135936726

IUPACN-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide
SMILESCC(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C25H25FN4O5S2/c1-12(31)27-9-16-11-36-24-22(16)37(34,35)29-23(28-24)19-21(32)18-14-4-5-15(8-14)20(18)30(25(19)33)10-13-2-6-17(26)7-3-13/h2-3,6-7,11,14-15,18,20,32H,4-5,8-10H2,1H3,(H,27,31)(H,28,29)/t14-,15+,18+,20-/m0/s1
InChIKeyYSQMRTUTXYRCFN-JBZZYGANSA-N
MW544.63 g/mol
LogP3.31
Rot. Bonds5

About N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide

N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide (PubChem CID 135936726) has the molecular formula C25H25FN4O5S2 and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide.

Molecular Properties

Compound NameN-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide
PubChem CID135936726
Molecular FormulaC25H25FN4O5S2
Molecular Weight544.63 g/mol
Exact Mass544.13
IUPAC NameN-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide
SMILESCC(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C25H25FN4O5S2/c1-12(31)27-9-16-11-36-24-22(16)37(34,35)29-23(28-24)19-21(32)18-14-4-5-15(8-14)20(18)30(25(19)33)10-13-2-6-17(26)7-3-13/h2-3,6-7,11,14-15,18,20,32H,4-5,8-10H2,1H3,(H,27,31)(H,28,29)/t14-,15+,18+,20-/m0/s1
InChIKeyYSQMRTUTXYRCFN-JBZZYGANSA-N
XLogP3.31
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide?
The IUPAC name of N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide (CID 135936726) is N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide.
What is the SMILES notation for N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide?
The canonical SMILES for N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide is CC(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide?
The InChIKey is YSQMRTUTXYRCFN-JBZZYGANSA-N. The full InChI is InChI=1S/C25H25FN4O5S2/c1-12(31)27-9-16-11-36-24-22(16)37(34,35)29-23(28-24)19-21(32)18-14-4-5-15(8-14)20(18)30(25(19)33)10-13-2-6-17(26)7-3-13/h2-3,6-7,11,14-15,18,20,32H,4-5,8-10H2,1H3,(H,27,31)(H,28,29)/t14-,15+,18+,20-/m0/s1.
What are the key properties of N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide?
N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide has a molecular weight of 544.63 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-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]acetamide is sourced from PubChem (CID 135936726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).