N-[[3-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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

C24H32N4O6S3 — CID 135936772

IUPACN-[[3-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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]3[C@H]4CC[C@H](C4)[C@@H]3N(CC3CCCCC3)C1=O)N2
InChIInChI=1S/C24H32N4O6S3/c1-36(31,32)25-10-16-12-35-23-21(16)37(33,34)27-22(26-23)18-20(29)17-14-7-8-15(9-14)19(17)28(24(18)30)11-13-5-3-2-4-6-13/h12-15,17,19,25,29H,2-11H2,1H3,(H,26,27)/t14-,15+,17+,19-/m0/s1
InChIKeyKGEKCIAMPSXMSR-MGTHKWJCSA-N
MW568.74 g/mol
LogP2.96
Rot. Bonds6

About N-[[3-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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 135936772) has the molecular formula C24H32N4O6S3 and a molecular weight of 568.74 g/mol. Its IUPAC name is N-[[3-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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 CID135936772
Molecular FormulaC24H32N4O6S3
Molecular Weight568.74 g/mol
Exact Mass568.15
IUPAC NameN-[[3-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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]3[C@H]4CC[C@H](C4)[C@@H]3N(CC3CCCCC3)C1=O)N2
InChIInChI=1S/C24H32N4O6S3/c1-36(31,32)25-10-16-12-35-23-21(16)37(33,34)27-22(26-23)18-20(29)17-14-7-8-15(9-14)19(17)28(24(18)30)11-13-5-3-2-4-6-13/h12-15,17,19,25,29H,2-11H2,1H3,(H,26,27)/t14-,15+,17+,19-/m0/s1
InChIKeyKGEKCIAMPSXMSR-MGTHKWJCSA-N
XLogP2.96
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[3-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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 135936772) is N-[[3-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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]3[C@H]4CC[C@H](C4)[C@@H]3N(CC3CCCCC3)C1=O)N2.
What is the InChIKey of N-[[3-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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 KGEKCIAMPSXMSR-MGTHKWJCSA-N. The full InChI is InChI=1S/C24H32N4O6S3/c1-36(31,32)25-10-16-12-35-23-21(16)37(33,34)27-22(26-23)18-20(29)17-14-7-8-15(9-14)19(17)28(24(18)30)11-13-5-3-2-4-6-13/h12-15,17,19,25,29H,2-11H2,1H3,(H,26,27)/t14-,15+,17+,19-/m0/s1.
What are the key properties of N-[[3-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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-[(1R,2S,7R,8S)-3-(cyclohexylmethyl)-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 568.74 g/mol, XLogP of 2.96, 6 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-(cyclohexylmethyl)-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 135936772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).