2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide

C24H29NO3S — CID 11853836

IUPAC2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(N)=O
InChIInChI=1S/C24H29NO3S/c1-12-8-15(9-13(2)22(12)28-11-19(25)27)6-7-18(26)23-16-10-17-21(24(17,4)5)20(16)14(3)29-23/h8-9,17,21H,6-7,10-11H2,1-5H3,(H2,25,27)/t17-,21-/m1/s1
InChIKeyJIDACICLZBLBLB-DYESRHJHSA-N
MW411.57 g/mol
LogP4.65
Rot. Bonds7

About 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide

2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide (PubChem CID 11853836) has the molecular formula C24H29NO3S and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide
PubChem CID11853836
Molecular FormulaC24H29NO3S
Molecular Weight411.57 g/mol
Exact Mass411.19
IUPAC Name2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide
SMILESCc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(N)=O
InChIInChI=1S/C24H29NO3S/c1-12-8-15(9-13(2)22(12)28-11-19(25)27)6-7-18(26)23-16-10-17-21(24(17,4)5)20(16)14(3)29-23/h8-9,17,21H,6-7,10-11H2,1-5H3,(H2,25,27)/t17-,21-/m1/s1
InChIKeyJIDACICLZBLBLB-DYESRHJHSA-N
XLogP4.65
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide?
The IUPAC name of 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide (CID 11853836) is 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide?
The canonical SMILES for 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide is Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCC(N)=O.
What is the InChIKey of 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide?
The InChIKey is JIDACICLZBLBLB-DYESRHJHSA-N. The full InChI is InChI=1S/C24H29NO3S/c1-12-8-15(9-13(2)22(12)28-11-19(25)27)6-7-18(26)23-16-10-17-21(24(17,4)5)20(16)14(3)29-23/h8-9,17,21H,6-7,10-11H2,1-5H3,(H2,25,27)/t17-,21-/m1/s1.
What are the key properties of 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide?
2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide has a molecular weight of 411.57 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[3-oxo-3-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propyl]phenoxy]acetamide is sourced from PubChem (CID 11853836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).