3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine

C23H24FN5O6S3 — CID 90974337

IUPAC3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine
SMILESNS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1C(=O)C3C([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C23H24FN5O6S3/c24-15-5-1-11(2-6-15)9-29-18-13-4-3-12(7-13)16(18)19(30)17(23(29)31)21-27-22-20(37(32,33)28-21)14(10-36-22)8-26-38(25,34)35/h1-2,5-6,10,12-13,16-18,26H,3-4,7-9H2,(H,27,28)(H2,25,34,35)/t12-,13+,16?,17?,18?/m0/s1
InChIKeyXYRDWMPDTUOXEM-ITYZATEOSA-N
MW581.67 g/mol
LogP1.34
Rot. Bonds6

About 3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine

3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine (PubChem CID 90974337) has the molecular formula C23H24FN5O6S3 and a molecular weight of 581.67 g/mol. Its IUPAC name is 3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine.

Molecular Properties

Compound Name3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine
PubChem CID90974337
Molecular FormulaC23H24FN5O6S3
Molecular Weight581.67 g/mol
Exact Mass581.09
IUPAC Name3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine
SMILESNS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1C(=O)C3C([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C23H24FN5O6S3/c24-15-5-1-11(2-6-15)9-29-18-13-4-3-12(7-13)16(18)19(30)17(23(29)31)21-27-22-20(37(32,33)28-21)14(10-36-22)8-26-38(25,34)35/h1-2,5-6,10,12-13,16-18,26H,3-4,7-9H2,(H,27,28)(H2,25,34,35)/t12-,13+,16?,17?,18?/m0/s1
InChIKeyXYRDWMPDTUOXEM-ITYZATEOSA-N
XLogP1.34
TPSA168.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine?
The IUPAC name of 3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine (CID 90974337) is 3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine.
What is the SMILES notation for 3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine?
The canonical SMILES for 3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine is NS(=O)(=O)NCc1csc2c1S(=O)(=O)N=C(C1C(=O)C3C([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of 3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine?
The InChIKey is XYRDWMPDTUOXEM-ITYZATEOSA-N. The full InChI is InChI=1S/C23H24FN5O6S3/c24-15-5-1-11(2-6-15)9-29-18-13-4-3-12(7-13)16(18)19(30)17(23(29)31)21-27-22-20(37(32,33)28-21)14(10-36-22)8-26-38(25,34)35/h1-2,5-6,10,12-13,16-18,26H,3-4,7-9H2,(H,27,28)(H2,25,34,35)/t12-,13+,16?,17?,18?/m0/s1.
What are the key properties of 3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine?
3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine has a molecular weight of 581.67 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-7-[(sulfamoylamino)methyl]-4H-thieno[2,3-e][1,2,4]thiadiazine is sourced from PubChem (CID 90974337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).