N-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

C25H27FN4O6S3 — CID 90730482

IUPACN-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CNS(C)(=O)=O)csc4N3)C(=O)C3C2[C@@H]2CC[C@H]3C2)ccc1F
InChIInChI=1S/C25H27FN4O6S3/c1-12-7-13(3-6-17(12)26)10-30-20-15-5-4-14(8-15)18(20)21(31)19(25(30)32)23-28-24-22(39(35,36)29-23)16(11-37-24)9-27-38(2,33)34/h3,6-7,11,14-15,18-20,27H,4-5,8-10H2,1-2H3,(H,28,29)/t14-,15+,18?,19?,20?/m0/s1
InChIKeyMSBASKHEIGXKIA-MOESFIOCSA-N
MW594.71 g/mol
LogP2.40
Rot. Bonds6

About N-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

N-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (PubChem CID 90730482) has the molecular formula C25H27FN4O6S3 and a molecular weight of 594.71 g/mol. Its IUPAC name is N-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
PubChem CID90730482
Molecular FormulaC25H27FN4O6S3
Molecular Weight594.71 g/mol
Exact Mass594.11
IUPAC NameN-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
SMILESCc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CNS(C)(=O)=O)csc4N3)C(=O)C3C2[C@@H]2CC[C@H]3C2)ccc1F
InChIInChI=1S/C25H27FN4O6S3/c1-12-7-13(3-6-17(12)26)10-30-20-15-5-4-14(8-15)18(20)21(31)19(25(30)32)23-28-24-22(39(35,36)29-23)16(11-37-24)9-27-38(2,33)34/h3,6-7,11,14-15,18-20,27H,4-5,8-10H2,1-2H3,(H,28,29)/t14-,15+,18?,19?,20?/m0/s1
InChIKeyMSBASKHEIGXKIA-MOESFIOCSA-N
XLogP2.40
TPSA142.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-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,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-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,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (CID 90730482) is N-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-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,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-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,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c(CNS(C)(=O)=O)csc4N3)C(=O)C3C2[C@@H]2CC[C@H]3C2)ccc1F.
What is the InChIKey of N-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
The InChIKey is MSBASKHEIGXKIA-MOESFIOCSA-N. The full InChI is InChI=1S/C25H27FN4O6S3/c1-12-7-13(3-6-17(12)26)10-30-20-15-5-4-14(8-15)18(20)21(31)19(25(30)32)23-28-24-22(39(35,36)29-23)16(11-37-24)9-27-38(2,33)34/h3,6-7,11,14-15,18-20,27H,4-5,8-10H2,1-2H3,(H,28,29)/t14-,15+,18?,19?,20?/m0/s1.
What are the key properties of N-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?
N-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide has a molecular weight of 594.71 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1R,8S)-3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 90730482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).