(1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H31NO3S — CID 134907330

IUPAC(1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCC1=C(CCCC)[C@]2(C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)S2=O
InChIInChI=1S/C24H31NO3S/c1-5-7-14-17-18(15-8-6-2)24(4)20-19(23(17,3)29(24)28)21(26)25(22(20)27)16-12-10-9-11-13-16/h9-13,19-20H,5-8,14-15H2,1-4H3/t19-,20+,23+,24-,29?
InChIKeyRONPLXOTTXBLLT-CCZSXMPUSA-N
MW413.58 g/mol
LogP4.76
Rot. Bonds7

About (1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 134907330) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is (1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID134907330
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name(1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCC1=C(CCCC)[C@]2(C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)S2=O
InChIInChI=1S/C24H31NO3S/c1-5-7-14-17-18(15-8-6-2)24(4)20-19(23(17,3)29(24)28)21(26)25(22(20)27)16-12-10-9-11-13-16/h9-13,19-20H,5-8,14-15H2,1-4H3/t19-,20+,23+,24-,29?
InChIKeyRONPLXOTTXBLLT-CCZSXMPUSA-N
XLogP4.76
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 134907330) is (1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCCC1=C(CCCC)[C@]2(C)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@]1(C)S2=O.
What is the InChIKey of (1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RONPLXOTTXBLLT-CCZSXMPUSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-5-7-14-17-18(15-8-6-2)24(4)20-19(23(17,3)29(24)28)21(26)25(22(20)27)16-12-10-9-11-13-16/h9-13,19-20H,5-8,14-15H2,1-4H3/t19-,20+,23+,24-,29?.
What are the key properties of (1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 413.58 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-8,9-dibutyl-1,7-dimethyl-10-oxo-4-phenyl-10λ4-thia-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 134907330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).