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]cyclopropanesulfonamide

C26H27FN4O6S3 — CID 135936725

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]cyclopropanesulfonamide
SMILESO=C1C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)C4CC4)csc3N2)=C(O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C26H27FN4O6S3/c27-17-5-1-13(2-6-17)11-31-21-15-4-3-14(9-15)19(21)22(32)20(26(31)33)24-29-25-23(40(36,37)30-24)16(12-38-25)10-28-39(34,35)18-7-8-18/h1-2,5-6,12,14-15,18-19,21,28,32H,3-4,7-11H2,(H,29,30)/t14-,15+,19+,21-/m0/s1
InChIKeyBSXBKWAHQYQQNO-SAGGLDICSA-N
MW606.72 g/mol
LogP3.25
Rot. Bonds7

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]cyclopropanesulfonamide

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]cyclopropanesulfonamide (PubChem CID 135936725) has the molecular formula C26H27FN4O6S3 and a molecular weight of 606.72 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]cyclopropanesulfonamide.

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]cyclopropanesulfonamide
PubChem CID135936725
Molecular FormulaC26H27FN4O6S3
Molecular Weight606.72 g/mol
Exact Mass606.11
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]cyclopropanesulfonamide
SMILESO=C1C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)C4CC4)csc3N2)=C(O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2N1Cc1ccc(F)cc1
InChIInChI=1S/C26H27FN4O6S3/c27-17-5-1-13(2-6-17)11-31-21-15-4-3-14(9-15)19(21)22(32)20(26(31)33)24-29-25-23(40(36,37)30-24)16(12-38-25)10-28-39(34,35)18-7-8-18/h1-2,5-6,12,14-15,18-19,21,28,32H,3-4,7-11H2,(H,29,30)/t14-,15+,19+,21-/m0/s1
InChIKeyBSXBKWAHQYQQNO-SAGGLDICSA-N
XLogP3.25
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]cyclopropanesulfonamide 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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide (CID 135936725) 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]cyclopropanesulfonamide.
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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide is O=C1C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)C4CC4)csc3N2)=C(O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2N1Cc1ccc(F)cc1.
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]cyclopropanesulfonamide?
The InChIKey is BSXBKWAHQYQQNO-SAGGLDICSA-N. The full InChI is InChI=1S/C26H27FN4O6S3/c27-17-5-1-13(2-6-17)11-31-21-15-4-3-14(9-15)19(21)22(32)20(26(31)33)24-29-25-23(40(36,37)30-24)16(12-38-25)10-28-39(34,35)18-7-8-18/h1-2,5-6,12,14-15,18-19,21,28,32H,3-4,7-11H2,(H,29,30)/t14-,15+,19+,21-/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]cyclopropanesulfonamide?
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]cyclopropanesulfonamide has a molecular weight of 606.72 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]cyclopropanesulfonamide is sourced from PubChem (CID 135936725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).