(2S)-2-[(3R,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]propan-1-ol

C19H23NO3S — CID 139043903

IUPAC(2S)-2-[(3R,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]propan-1-ol
SMILESCOc1cc(C)cc2c1N=[S@](=O)(c1ccccc1)C[C@@H]2[C@H](C)CO
InChIInChI=1S/C19H23NO3S/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/h4-10,14,17,21H,11-12H2,1-3H3/t14-,17-,24-/m1/s1
InChIKeyQCWBHPALPPPUMO-QZSNXIIRSA-N
MW345.46 g/mol
LogP3.89
Rot. Bonds4

About (2S)-2-[(3R,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]propan-1-ol

(2S)-2-[(3R,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]propan-1-ol (PubChem CID 139043903) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is (2S)-2-[(3R,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]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3R,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]propan-1-ol
PubChem CID139043903
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name(2S)-2-[(3R,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]propan-1-ol
SMILESCOc1cc(C)cc2c1N=[S@](=O)(c1ccccc1)C[C@@H]2[C@H](C)CO
InChIInChI=1S/C19H23NO3S/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/h4-10,14,17,21H,11-12H2,1-3H3/t14-,17-,24-/m1/s1
InChIKeyQCWBHPALPPPUMO-QZSNXIIRSA-N
XLogP3.89
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3R,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]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,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]propan-1-ol?
The IUPAC name of (2S)-2-[(3R,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]propan-1-ol (CID 139043903) is (2S)-2-[(3R,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]propan-1-ol.
What is the SMILES notation for (2S)-2-[(3R,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]propan-1-ol?
The canonical SMILES for (2S)-2-[(3R,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]propan-1-ol is COc1cc(C)cc2c1N=[S@](=O)(c1ccccc1)C[C@@H]2[C@H](C)CO.
What is the InChIKey of (2S)-2-[(3R,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]propan-1-ol?
The InChIKey is QCWBHPALPPPUMO-QZSNXIIRSA-N. The full InChI is InChI=1S/C19H23NO3S/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/h4-10,14,17,21H,11-12H2,1-3H3/t14-,17-,24-/m1/s1.
What are the key properties of (2S)-2-[(3R,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]propan-1-ol?
(2S)-2-[(3R,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]propan-1-ol has a molecular weight of 345.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,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]propan-1-ol is sourced from PubChem (CID 139043903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).