S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate

C28H40N4O5S2 — CID 167137119

IUPACS-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/C1CC(=O)NCc2cc(ccn2)/C(SC)=N/C(C)C(=O)NCC(=O)O1
InChIInChI=1S/C28H40N4O5S2/c1-4-5-6-7-8-12-26(35)39-15-10-9-11-23-17-24(33)30-18-22-16-21(13-14-29-22)28(38-3)32-20(2)27(36)31-19-25(34)37-23/h9,11,13-14,16,20,23H,4-8,10,12,15,17-19H2,1-3H3,(H,30,33)(H,31,36)/b11-9+,32-28-
InChIKeyBAUQBCLXLNHYDX-SVVUBISISA-N
MW576.79 g/mol
LogP4.19
Rot. Bonds10

About S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate

S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate (PubChem CID 167137119) has the molecular formula C28H40N4O5S2 and a molecular weight of 576.79 g/mol. Its IUPAC name is S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate.

Molecular Properties

Compound NameS-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate
PubChem CID167137119
Molecular FormulaC28H40N4O5S2
Molecular Weight576.79 g/mol
Exact Mass576.24
IUPAC NameS-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/C1CC(=O)NCc2cc(ccn2)/C(SC)=N/C(C)C(=O)NCC(=O)O1
InChIInChI=1S/C28H40N4O5S2/c1-4-5-6-7-8-12-26(35)39-15-10-9-11-23-17-24(33)30-18-22-16-21(13-14-29-22)28(38-3)32-20(2)27(36)31-19-25(34)37-23/h9,11,13-14,16,20,23H,4-8,10,12,15,17-19H2,1-3H3,(H,30,33)(H,31,36)/b11-9+,32-28-
InChIKeyBAUQBCLXLNHYDX-SVVUBISISA-N
XLogP4.19
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.79
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate?
The IUPAC name of S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate (CID 167137119) is S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate.
What is the SMILES notation for S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate?
The canonical SMILES for S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/C1CC(=O)NCc2cc(ccn2)/C(SC)=N/C(C)C(=O)NCC(=O)O1.
What is the InChIKey of S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate?
The InChIKey is BAUQBCLXLNHYDX-SVVUBISISA-N. The full InChI is InChI=1S/C28H40N4O5S2/c1-4-5-6-7-8-12-26(35)39-15-10-9-11-23-17-24(33)30-18-22-16-21(13-14-29-22)28(38-3)32-20(2)27(36)31-19-25(34)37-23/h9,11,13-14,16,20,23H,4-8,10,12,15,17-19H2,1-3H3,(H,30,33)(H,31,36)/b11-9+,32-28-.
What are the key properties of S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate?
S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate has a molecular weight of 576.79 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-(4-methyl-2-methylsulfanyl-5,8,12-trioxo-9-oxa-3,6,13,16-tetrazabicyclo[13.3.1]nonadeca-1(19),2,15,17-tetraen-10-yl)but-3-enyl] octanethioate is sourced from PubChem (CID 167137119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).