(4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione

C16H20N4O4S2 — CID 143928812

IUPAC(4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione
SMILESC=C[C@@H]1CC(=O)NCc2nc(cs2)/C(SC)=N\[C@H](C)C(=O)NCC(=O)O1
InChIInChI=1S/C16H20N4O4S2/c1-4-10-5-12(21)17-6-13-20-11(8-26-13)16(25-3)19-9(2)15(23)18-7-14(22)24-10/h4,8-10H,1,5-7H2,2-3H3,(H,17,21)(H,18,23)/b19-16+/t9-,10-/m1/s1
InChIKeyGHAJPRLDJABCJQ-ZVSVHUPKSA-N
MW396.49 g/mol
LogP0.88
Rot. Bonds1

About (4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione

(4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione (PubChem CID 143928812) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione.

Molecular Properties

Compound Name(4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione
PubChem CID143928812
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name(4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione
SMILESC=C[C@@H]1CC(=O)NCc2nc(cs2)/C(SC)=N\[C@H](C)C(=O)NCC(=O)O1
InChIInChI=1S/C16H20N4O4S2/c1-4-10-5-12(21)17-6-13-20-11(8-26-13)16(25-3)19-9(2)15(23)18-7-14(22)24-10/h4,8-10H,1,5-7H2,2-3H3,(H,17,21)(H,18,23)/b19-16+/t9-,10-/m1/s1
InChIKeyGHAJPRLDJABCJQ-ZVSVHUPKSA-N
XLogP0.88
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione?
The IUPAC name of (4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione (CID 143928812) is (4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione.
What is the SMILES notation for (4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione?
The canonical SMILES for (4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione is C=C[C@@H]1CC(=O)NCc2nc(cs2)/C(SC)=N\[C@H](C)C(=O)NCC(=O)O1.
What is the InChIKey of (4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione?
The InChIKey is GHAJPRLDJABCJQ-ZVSVHUPKSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-4-10-5-12(21)17-6-13-20-11(8-26-13)16(25-3)19-9(2)15(23)18-7-14(22)24-10/h4,8-10H,1,5-7H2,2-3H3,(H,17,21)(H,18,23)/b19-16+/t9-,10-/m1/s1.
What are the key properties of (4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione?
(4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione has a molecular weight of 396.49 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10S)-10-ethenyl-4-methyl-2-methylsulfanyl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),2,15(18)-triene-5,8,12-trione is sourced from PubChem (CID 143928812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).