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

C15H19NO3S2 — CID 86814876

IUPAC[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)c1cccs1)[C@@H]3C2
InChIInChI=1S/C15H19NO3S2/c1-14(2)10-5-6-15(14)9-21(18,19)16(12(15)8-10)13(17)11-4-3-7-20-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t10-,12-,15-/m1/s1
InChIKeyUJMSWYKAVKXRKD-IXPVHAAZSA-N
MW325.46 g/mol
LogP2.73
Rot. Bonds1

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

[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone (PubChem CID 86814876) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone
PubChem CID86814876
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Name[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)c1cccs1)[C@@H]3C2
InChIInChI=1S/C15H19NO3S2/c1-14(2)10-5-6-15(14)9-21(18,19)16(12(15)8-10)13(17)11-4-3-7-20-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t10-,12-,15-/m1/s1
InChIKeyUJMSWYKAVKXRKD-IXPVHAAZSA-N
XLogP2.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone (CID 86814876) is [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)c1cccs1)[C@@H]3C2.
What is the InChIKey of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone?
The InChIKey is UJMSWYKAVKXRKD-IXPVHAAZSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-14(2)10-5-6-15(14)9-21(18,19)16(12(15)8-10)13(17)11-4-3-7-20-11/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t10-,12-,15-/m1/s1.
What are the key properties of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone?
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone has a molecular weight of 325.46 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 86814876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).