[4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid

C28H32F2N2O6S — CID 145226971

About [4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid

[4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid (PubChem CID 145226971) has the molecular formula C28H32F2N2O6S and a molecular weight of 562.64 g/mol. Its IUPAC name is [4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid.

Molecular Properties

• Compound Name: [4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid
• PubChem CID: 145226971
• Molecular Formula: C28H32F2N2O6S
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.19
• IUPAC Name: [4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid
• SMILES: C#C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N(CCCO)C(=O)O)CCOCC2)cc1F
• InChI: InChI=1S/C28H32F2N2O6S/c1-2-22-9-10-26(20-7-4-3-5-8-20)39(36,37)32(22)19-21-17-25(30)23(18-24(21)29)28(11-15-38-16-12-28)31(27(34)35)13-6-14-33/h1,3-5,7-8,17-18,22,26,33H,6,9-16,19H2,(H,34,35)/t22-,26+/m0/s1
• InChIKey: ITYLFSNFAFTUPN-BKMJKUGQSA-N
• XLogP: 4.00
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid?

The IUPAC name of [4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid (CID 145226971) is [4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid.

What is the SMILES notation for [4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid?

The canonical SMILES for [4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid is C#C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N(CCCO)C(=O)O)CCOCC2)cc1F.

What is the InChIKey of [4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid?

The InChIKey is ITYLFSNFAFTUPN-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H32F2N2O6S/c1-2-22-9-10-26(20-7-4-3-5-8-20)39(36,37)32(22)19-21-17-25(30)23(18-24(21)29)28(11-15-38-16-12-28)31(27(34)35)13-6-14-33/h1,3-5,7-8,17-18,22,26,33H,6,9-16,19H2,(H,34,35)/t22-,26+/m0/s1.

What are the key properties of [4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid?

[4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid has a molecular weight of 562.64 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(3R,6R)-3-ethynyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]oxan-4-yl]-(3-hydroxypropyl)carbamic acid is sourced from PubChem (CID 145226971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).