methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate

C17H15ClNO5PS — CID 156703737

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC3=[P+]([O-])O3)cc2C1
InChIInChI=1S/C17H15ClNO5PS/c1-22-16(20)15(11-4-2-3-5-12(11)18)19-7-6-13-10(9-19)8-14(26-13)23-17-24-25(17)21/h2-5,8,15H,6-7,9H2,1H3/t15-/m0/s1
InChIKeyWMASHCWHBVGMSB-HNNXBMFYSA-N
MW411.80 g/mol
LogP2.84
Rot. Bonds5

About methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate

methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate (PubChem CID 156703737) has the molecular formula C17H15ClNO5PS and a molecular weight of 411.80 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
PubChem CID156703737
Molecular FormulaC17H15ClNO5PS
Molecular Weight411.80 g/mol
Exact Mass411.01
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC3=[P+]([O-])O3)cc2C1
InChIInChI=1S/C17H15ClNO5PS/c1-22-16(20)15(11-4-2-3-5-12(11)18)19-7-6-13-10(9-19)8-14(26-13)23-17-24-25(17)21/h2-5,8,15H,6-7,9H2,1H3/t15-/m0/s1
InChIKeyWMASHCWHBVGMSB-HNNXBMFYSA-N
XLogP2.84
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate (CID 156703737) is methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC3=[P+]([O-])O3)cc2C1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate?
The InChIKey is WMASHCWHBVGMSB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15ClNO5PS/c1-22-16(20)15(11-4-2-3-5-12(11)18)19-7-6-13-10(9-19)8-14(26-13)23-17-24-25(17)21/h2-5,8,15H,6-7,9H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate?
methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate has a molecular weight of 411.80 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-[2-(2-oxidooxaphosphiren-2-ium-3-yl)oxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetate is sourced from PubChem (CID 156703737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).