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

C17H23NO3S2 — CID 11057333

IUPAC(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one
SMILESC[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)c1cccs1
InChIInChI=1S/C17H23NO3S2/c1-11(13-5-4-8-22-13)15(19)18-14-9-12-6-7-17(14,16(12,2)3)10-23(18,20)21/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3/t11-,12+,14+,17+/m0/s1
InChIKeyIJTUYPVKHXZCQF-HSTIPLNKSA-N
MW353.51 g/mol
LogP3.22
Rot. Bonds2

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

(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one (PubChem CID 11057333) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one
PubChem CID11057333
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one
SMILESC[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)c1cccs1
InChIInChI=1S/C17H23NO3S2/c1-11(13-5-4-8-22-13)15(19)18-14-9-12-6-7-17(14,16(12,2)3)10-23(18,20)21/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3/t11-,12+,14+,17+/m0/s1
InChIKeyIJTUYPVKHXZCQF-HSTIPLNKSA-N
XLogP3.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one?
The IUPAC name of (2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one (CID 11057333) is (2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one.
What is the SMILES notation for (2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one?
The canonical SMILES for (2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one is C[C@H](C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C)c1cccs1.
What is the InChIKey of (2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one?
The InChIKey is IJTUYPVKHXZCQF-HSTIPLNKSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-11(13-5-4-8-22-13)15(19)18-14-9-12-6-7-17(14,16(12,2)3)10-23(18,20)21/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3/t11-,12+,14+,17+/m0/s1.
What are the key properties of (2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one?
(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one has a molecular weight of 353.51 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 11057333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).