(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one

C21H27NO3S — CID 134884071

IUPAC(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one
SMILESC/C(C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)=C(/C)c1ccccc1
InChIInChI=1S/C21H27NO3S/c1-14(16-8-6-5-7-9-16)15(2)19(23)22-18-12-17-10-11-21(18,20(17,3)4)13-26(22,24)25/h5-9,17-18H,10-13H2,1-4H3/b15-14+/t17-,18-,21-/m1/s1
InChIKeySMIZORGULCXMRM-HDZMUBKSSA-N
MW373.52 g/mol
LogP3.85
Rot. Bonds2

About (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one

(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one (PubChem CID 134884071) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one
PubChem CID134884071
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one
SMILESC/C(C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)=C(/C)c1ccccc1
InChIInChI=1S/C21H27NO3S/c1-14(16-8-6-5-7-9-16)15(2)19(23)22-18-12-17-10-11-21(18,20(17,3)4)13-26(22,24)25/h5-9,17-18H,10-13H2,1-4H3/b15-14+/t17-,18-,21-/m1/s1
InChIKeySMIZORGULCXMRM-HDZMUBKSSA-N
XLogP3.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one?
The IUPAC name of (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one (CID 134884071) is (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one?
The canonical SMILES for (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one is C/C(C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)=C(/C)c1ccccc1.
What is the InChIKey of (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one?
The InChIKey is SMIZORGULCXMRM-HDZMUBKSSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-14(16-8-6-5-7-9-16)15(2)19(23)22-18-12-17-10-11-21(18,20(17,3)4)13-26(22,24)25/h5-9,17-18H,10-13H2,1-4H3/b15-14+/t17-,18-,21-/m1/s1.
What are the key properties of (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one?
(E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one has a molecular weight of 373.52 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-methyl-3-phenylbut-2-en-1-one is sourced from PubChem (CID 134884071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).