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

C16H19NO4S2 — CID 11233512

IUPAC1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)C(=O)c1cccs1)[C@H]3C2
InChIInChI=1S/C16H19NO4S2/c1-15(2)10-5-6-16(15)9-23(20,21)17(12(16)8-10)14(19)13(18)11-4-3-7-22-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t10-,12-,16-/m0/s1
InChIKeyDEMFBISILWWBNF-PKWAYOAASA-N
MW353.47 g/mol
LogP2.30
Rot. Bonds2

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

1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione (PubChem CID 11233512) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione
PubChem CID11233512
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione
SMILESCC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)C(=O)c1cccs1)[C@H]3C2
InChIInChI=1S/C16H19NO4S2/c1-15(2)10-5-6-16(15)9-23(20,21)17(12(16)8-10)14(19)13(18)11-4-3-7-22-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t10-,12-,16-/m0/s1
InChIKeyDEMFBISILWWBNF-PKWAYOAASA-N
XLogP2.30
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione?
The IUPAC name of 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione (CID 11233512) is 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione.
What is the SMILES notation for 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione?
The canonical SMILES for 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione is CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N(C(=O)C(=O)c1cccs1)[C@H]3C2.
What is the InChIKey of 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione?
The InChIKey is DEMFBISILWWBNF-PKWAYOAASA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-15(2)10-5-6-16(15)9-23(20,21)17(12(16)8-10)14(19)13(18)11-4-3-7-22-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t10-,12-,16-/m0/s1.
What are the key properties of 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione?
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione has a molecular weight of 353.47 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-thiophen-2-ylethane-1,2-dione is sourced from PubChem (CID 11233512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).