N-[[3-[(2S,7R)-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

C17H20N4O6S3 — CID 146964982

IUPACN-[[3-[(2S,7R)-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
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(C4)[C@@H]3NC1=O)N2
InChIInChI=1S/C17H20N4O6S3/c1-29(24,25)18-5-9-6-28-17-14(9)30(26,27)21-15(20-17)11-13(22)10-7-2-3-8(4-7)12(10)19-16(11)23/h6-8,10,12,18,22H,2-5H2,1H3,(H,19,23)(H,20,21)/t7?,8?,10-,12+/m1/s1
InChIKeyALHZQGAOLFHOPF-REWUKUAMSA-N
MW472.57 g/mol
LogP0.67
Rot. Bonds4

About N-[[3-[(2S,7R)-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

N-[[3-[(2S,7R)-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 (PubChem CID 146964982) has the molecular formula C17H20N4O6S3 and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[[3-[(2S,7R)-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.

Molecular Properties

Compound NameN-[[3-[(2S,7R)-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
PubChem CID146964982
Molecular FormulaC17H20N4O6S3
Molecular Weight472.57 g/mol
Exact Mass472.05
IUPAC NameN-[[3-[(2S,7R)-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
SMILESCS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(C4)[C@@H]3NC1=O)N2
InChIInChI=1S/C17H20N4O6S3/c1-29(24,25)18-5-9-6-28-17-14(9)30(26,27)21-15(20-17)11-13(22)10-7-2-3-8(4-7)12(10)19-16(11)23/h6-8,10,12,18,22H,2-5H2,1H3,(H,19,23)(H,20,21)/t7?,8?,10-,12+/m1/s1
InChIKeyALHZQGAOLFHOPF-REWUKUAMSA-N
XLogP0.67
TPSA154.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2S,7R)-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?
The IUPAC name of N-[[3-[(2S,7R)-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 146964982) is N-[[3-[(2S,7R)-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.
What is the SMILES notation for N-[[3-[(2S,7R)-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?
The canonical SMILES for N-[[3-[(2S,7R)-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 is CS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(C4)[C@@H]3NC1=O)N2.
What is the InChIKey of N-[[3-[(2S,7R)-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?
The InChIKey is ALHZQGAOLFHOPF-REWUKUAMSA-N. The full InChI is InChI=1S/C17H20N4O6S3/c1-29(24,25)18-5-9-6-28-17-14(9)30(26,27)21-15(20-17)11-13(22)10-7-2-3-8(4-7)12(10)19-16(11)23/h6-8,10,12,18,22H,2-5H2,1H3,(H,19,23)(H,20,21)/t7?,8?,10-,12+/m1/s1.
What are the key properties of N-[[3-[(2S,7R)-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?
N-[[3-[(2S,7R)-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 has a molecular weight of 472.57 g/mol, XLogP of 0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2S,7R)-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 is sourced from PubChem (CID 146964982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).