ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate

C25H29F2NO4S — CID 139542172

IUPACethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate
SMILESCCOC(=O)CCC1(c2cc(F)c(CN3CCC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1
InChIInChI=1S/C25H29F2NO4S/c1-2-32-24(29)10-11-25(12-13-25)20-16-21(26)19(15-22(20)27)17-28-14-6-9-23(33(28,30)31)18-7-4-3-5-8-18/h3-5,7-8,15-16,23H,2,6,9-14,17H2,1H3/t23-/m1/s1
InChIKeyQLLWSBRVQOBENT-HSZRJFAPSA-N
MW477.57 g/mol
LogP5.01
Rot. Bonds8

About ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate

ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate (PubChem CID 139542172) has the molecular formula C25H29F2NO4S and a molecular weight of 477.57 g/mol. Its IUPAC name is ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate
PubChem CID139542172
Molecular FormulaC25H29F2NO4S
Molecular Weight477.57 g/mol
Exact Mass477.18
IUPAC Nameethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate
SMILESCCOC(=O)CCC1(c2cc(F)c(CN3CCC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1
InChIInChI=1S/C25H29F2NO4S/c1-2-32-24(29)10-11-25(12-13-25)20-16-21(26)19(15-22(20)27)17-28-14-6-9-23(33(28,30)31)18-7-4-3-5-8-18/h3-5,7-8,15-16,23H,2,6,9-14,17H2,1H3/t23-/m1/s1
InChIKeyQLLWSBRVQOBENT-HSZRJFAPSA-N
XLogP5.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate with MolForge

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Related Compounds

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CID 118222998
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CID 118223069
US9751873, Example 120
CID 118223105
US9751873, Example 106
CID 118223130
US9751873, Example 102
CID 118230691
US9751873, Example 107
CID 118230693
US9751873, Example 159
CID 118222954
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate?
The IUPAC name of ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate (CID 139542172) is ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate.
What is the SMILES notation for ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate?
The canonical SMILES for ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate is CCOC(=O)CCC1(c2cc(F)c(CN3CCC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1.
What is the InChIKey of ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate?
The InChIKey is QLLWSBRVQOBENT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29F2NO4S/c1-2-32-24(29)10-11-25(12-13-25)20-16-21(26)19(15-22(20)27)17-28-14-6-9-23(33(28,30)31)18-7-4-3-5-8-18/h3-5,7-8,15-16,23H,2,6,9-14,17H2,1H3/t23-/m1/s1.
What are the key properties of ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate?
ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate has a molecular weight of 477.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate is sourced from PubChem (CID 139542172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).