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

C27H29F2NO4S — CID 139542170

IUPACethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate
SMILESC#C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(=O)OCC)CC2)cc1F
InChIInChI=1S/C27H29F2NO4S/c1-3-21-10-11-25(19-8-6-5-7-9-19)35(32,33)30(21)18-20-16-24(29)22(17-23(20)28)27(14-15-27)13-12-26(31)34-4-2/h1,5-9,16-17,21,25H,4,10-15,18H2,2H3/t21-,25+/m0/s1
InChIKeyFWVUHGJFYSFPAS-SQJMNOBHSA-N
MW501.60 g/mol
LogP5.01
Rot. Bonds8

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

ethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate (PubChem CID 139542170) has the molecular formula C27H29F2NO4S and a molecular weight of 501.60 g/mol. Its IUPAC name is ethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate
PubChem CID139542170
Molecular FormulaC27H29F2NO4S
Molecular Weight501.60 g/mol
Exact Mass501.18
IUPAC Nameethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate
SMILESC#C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(=O)OCC)CC2)cc1F
InChIInChI=1S/C27H29F2NO4S/c1-3-21-10-11-25(19-8-6-5-7-9-19)35(32,33)30(21)18-20-16-24(29)22(17-23(20)28)27(14-15-27)13-12-26(31)34-4-2/h1,5-9,16-17,21,25H,4,10-15,18H2,2H3/t21-,25+/m0/s1
InChIKeyFWVUHGJFYSFPAS-SQJMNOBHSA-N
XLogP5.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

US9751873, Example 108
CID 118222998
US9751873, Example 110
CID 118223046
US9751873, Example 118
CID 118223067
US9751873, Example 103
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
(3S,4R)-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylic acid
CID 118222929
methyl 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118222941
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetic acid
CID 118222985

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate?
The IUPAC name of ethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate (CID 139542170) is ethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate.
What is the SMILES notation for ethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate?
The canonical SMILES for ethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate is C#C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CCC(=O)OCC)CC2)cc1F.
What is the InChIKey of ethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate?
The InChIKey is FWVUHGJFYSFPAS-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H29F2NO4S/c1-3-21-10-11-25(19-8-6-5-7-9-19)35(32,33)30(21)18-20-16-24(29)22(17-23(20)28)27(14-15-27)13-12-26(31)34-4-2/h1,5-9,16-17,21,25H,4,10-15,18H2,2H3/t21-,25+/m0/s1.
What are the key properties of ethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate?
ethyl 3-[1-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate has a molecular weight of 501.60 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-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropyl]propanoate is sourced from PubChem (CID 139542170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).