(2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one

C17H17NO2S — CID 129452770

IUPAC(2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one
SMILESCc1cc2c(s1)C[C@H](C)N1C(=O)O[C@H](c3ccccc3)[C@H]21
InChIInChI=1S/C17H17NO2S/c1-10-8-14-13(9-11(2)21-14)15-16(20-17(19)18(10)15)12-6-4-3-5-7-12/h3-7,9-10,15-16H,8H2,1-2H3/t10-,15-,16+/m0/s1
InChIKeyNUARZZJUXSGPHN-CIISACIHSA-N
MW299.39 g/mol
LogP4.24
Rot. Bonds1

About (2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one

(2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one (PubChem CID 129452770) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one.

Molecular Properties

Compound Name(2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one
PubChem CID129452770
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name(2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one
SMILESCc1cc2c(s1)C[C@H](C)N1C(=O)O[C@H](c3ccccc3)[C@H]21
InChIInChI=1S/C17H17NO2S/c1-10-8-14-13(9-11(2)21-14)15-16(20-17(19)18(10)15)12-6-4-3-5-7-12/h3-7,9-10,15-16H,8H2,1-2H3/t10-,15-,16+/m0/s1
InChIKeyNUARZZJUXSGPHN-CIISACIHSA-N
XLogP4.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one?
The IUPAC name of (2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one (CID 129452770) is (2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one.
What is the SMILES notation for (2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one?
The canonical SMILES for (2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one is Cc1cc2c(s1)C[C@H](C)N1C(=O)O[C@H](c3ccccc3)[C@H]21.
What is the InChIKey of (2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one?
The InChIKey is NUARZZJUXSGPHN-CIISACIHSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-10-8-14-13(9-11(2)21-14)15-16(20-17(19)18(10)15)12-6-4-3-5-7-12/h3-7,9-10,15-16H,8H2,1-2H3/t10-,15-,16+/m0/s1.
What are the key properties of (2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one?
(2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one has a molecular weight of 299.39 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,7S)-7,11-dimethyl-3-phenyl-4-oxa-10-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(9),11-dien-5-one is sourced from PubChem (CID 129452770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).