(2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal

C19H21NO3S — CID 11279356

IUPAC(2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal
SMILESCOc1cc(C)cc2c1N=S(=O)(c1ccccc1)C[C@@H]2[C@@H](C)C=O
InChIInChI=1S/C19H21NO3S/c1-13-9-16-17(14(2)11-21)12-24(22,15-7-5-4-6-8-15)20-19(16)18(10-13)23-3/h4-11,14,17H,12H2,1-3H3/t14-,17+,24?/m0/s1
InChIKeyIWFCDUKOGMJJSJ-ZFHMZADWSA-N
MW343.45 g/mol
LogP4.09
Rot. Bonds4

About (2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal

(2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal (PubChem CID 11279356) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal.

Molecular Properties

Compound Name(2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal
PubChem CID11279356
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal
SMILESCOc1cc(C)cc2c1N=S(=O)(c1ccccc1)C[C@@H]2[C@@H](C)C=O
InChIInChI=1S/C19H21NO3S/c1-13-9-16-17(14(2)11-21)12-24(22,15-7-5-4-6-8-15)20-19(16)18(10-13)23-3/h4-11,14,17H,12H2,1-3H3/t14-,17+,24?/m0/s1
InChIKeyIWFCDUKOGMJJSJ-ZFHMZADWSA-N
XLogP4.09
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal 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 (2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal?
The IUPAC name of (2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal (CID 11279356) is (2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal.
What is the SMILES notation for (2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal?
The canonical SMILES for (2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal is COc1cc(C)cc2c1N=S(=O)(c1ccccc1)C[C@@H]2[C@@H](C)C=O.
What is the InChIKey of (2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal?
The InChIKey is IWFCDUKOGMJJSJ-ZFHMZADWSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-13-9-16-17(14(2)11-21)12-24(22,15-7-5-4-6-8-15)20-19(16)18(10-13)23-3/h4-11,14,17H,12H2,1-3H3/t14-,17+,24?/m0/s1.
What are the key properties of (2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal?
(2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal has a molecular weight of 343.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5R)-10-methoxy-8-methyl-3-oxo-3-phenyl-3λ6-thia-2-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-yl]propanal is sourced from PubChem (CID 11279356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).