(5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione

C17H21N3O4S — CID 59441017

IUPAC(5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione
SMILESN[C@]12C[C@H]1/C=C/CCCCC(=O)Nc1ccccc1S(=O)(=O)NC2=O
InChIInChI=1S/C17H21N3O4S/c18-17-11-12(17)7-3-1-2-4-10-15(21)19-13-8-5-6-9-14(13)25(23,24)20-16(17)22/h3,5-9,12H,1-2,4,10-11,18H2,(H,19,21)(H,20,22)/b7-3+/t12-,17-/m1/s1
InChIKeyHCGKABSILRANGE-SROVZOLMSA-N
MW363.44 g/mol
LogP1.28
Rot. Bonds

About (5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione

(5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione (PubChem CID 59441017) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is (5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione.

Molecular Properties

Compound Name(5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione
PubChem CID59441017
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name(5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione
SMILESN[C@]12C[C@H]1/C=C/CCCCC(=O)Nc1ccccc1S(=O)(=O)NC2=O
InChIInChI=1S/C17H21N3O4S/c18-17-11-12(17)7-3-1-2-4-10-15(21)19-13-8-5-6-9-14(13)25(23,24)20-16(17)22/h3,5-9,12H,1-2,4,10-11,18H2,(H,19,21)(H,20,22)/b7-3+/t12-,17-/m1/s1
InChIKeyHCGKABSILRANGE-SROVZOLMSA-N
XLogP1.28
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione?
The IUPAC name of (5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione (CID 59441017) is (5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione.
What is the SMILES notation for (5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione?
The canonical SMILES for (5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione is N[C@]12C[C@H]1/C=C/CCCCC(=O)Nc1ccccc1S(=O)(=O)NC2=O.
What is the InChIKey of (5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione?
The InChIKey is HCGKABSILRANGE-SROVZOLMSA-N. The full InChI is InChI=1S/C17H21N3O4S/c18-17-11-12(17)7-3-1-2-4-10-15(21)19-13-8-5-6-9-14(13)25(23,24)20-16(17)22/h3,5-9,12H,1-2,4,10-11,18H2,(H,19,21)(H,20,22)/b7-3+/t12-,17-/m1/s1.
What are the key properties of (5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione?
(5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione has a molecular weight of 363.44 g/mol, XLogP of 1.28, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8E)-5-amino-2,2-dioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraene-4,14-dione is sourced from PubChem (CID 59441017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).