N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide

C55H72F4N6O10P4S4 — CID 161051243

About N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide

N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide (PubChem CID 161051243) has the molecular formula C55H72F4N6O10P4S4 and a molecular weight of 1305.37 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide.

Molecular Properties

• Compound Name: N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide
• PubChem CID: 161051243
• Molecular Formula: C55H72F4N6O10P4S4
• Molecular Weight: 1305.37 g/mol
• Exact Mass: 1304.31
• IUPAC Name: N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide
• SMILES: CCN(CC)CC.CS(C)=O.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CO)C[C@H]2CS1)c1ccccc1.O=C[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.O=S(=O)=O.P.PPP.c1ccncc1
• InChI: InChI=1S/C21H20F2N2O3S.C21H18F2N2O3S.C6H15N.C5H5N.C2H6OS.O3S.H5P3.H3P/c2*22-15-6-7-17(18(23)9-15)21-12-28-16(10-26)8-14(21)11-29-20(25-21)24-19(27)13-4-2-1-3-5-13;1-4-7(5-2)6-3;1-2-4-6-5-3-1;2*1-4(2)3;1-3-2;/h1-7,9,14,16,26H,8,10-12H2,(H,24,25,27);1-7,9-10,14,16H,8,11-12H2,(H,24,25,27);4-6H2,1-3H3;1-5H;1-2H3;;3H,1-2H2;1H3/t2*14-,16+,21-;;;;;;/m00....../s1
• InChIKey: UCDZLFVRBISENL-UVFJPNGTSA-N
• XLogP: 9.11
• TPSA: 223.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.37
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide?

The IUPAC name of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide (CID 161051243) is N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide.

What is the SMILES notation for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide?

The canonical SMILES for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide is CCN(CC)CC.CS(C)=O.O=C(NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CO)C[C@H]2CS1)c1ccccc1.O=C[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.O=S(=O)=O.P.PPP.c1ccncc1.

What is the InChIKey of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide?

The InChIKey is UCDZLFVRBISENL-UVFJPNGTSA-N. The full InChI is InChI=1S/C21H20F2N2O3S.C21H18F2N2O3S.C6H15N.C5H5N.C2H6OS.O3S.H5P3.H3P/c2*22-15-6-7-17(18(23)9-15)21-12-28-16(10-26)8-14(21)11-29-20(25-21)24-19(27)13-4-2-1-3-5-13;1-4-7(5-2)6-3;1-2-4-6-5-3-1;2*1-4(2)3;1-3-2;/h1-7,9,14,16,26H,8,10-12H2,(H,24,25,27);1-7,9-10,14,16H,8,11-12H2,(H,24,25,27);4-6H2,1-3H3;1-5H;1-2H3;;3H,1-2H2;1H3/t2*14-,16+,21-;;;;;;/m00....../s1.

What are the key properties of N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide?

N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide has a molecular weight of 1305.37 g/mol, XLogP of 9.11, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-formyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(hydroxymethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;bis(phosphanyl)phosphane;N,N-diethylethanamine;methylsulfinylmethane;phosphane;pyridine;sulfur trioxide is sourced from PubChem (CID 161051243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).