(3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol

C22H22F2IN3O4S — CID 144854915

About (3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol

(3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol (PubChem CID 144854915) has the molecular formula C22H22F2IN3O4S and a molecular weight of 589.40 g/mol. Its IUPAC name is (3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol.

Molecular Properties

• Compound Name: (3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
• PubChem CID: 144854915
• Molecular Formula: C22H22F2IN3O4S
• Molecular Weight: 589.40 g/mol
• Exact Mass: 589.03
• IUPAC Name: (3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol
• SMILES: O=S1(=Ic2cc(F)c3c(Nc4ccc(F)cc4O[C@H]4COC[C@@H]4O)ncnc3c2)CCCC1
• InChI: InChI=1S/C22H22F2IN3O4S/c23-13-3-4-16(19(7-13)32-20-11-31-10-18(20)29)28-22-21-15(24)8-14(9-17(21)26-12-27-22)25-33(30)5-1-2-6-33/h3-4,7-9,12,18,20,29H,1-2,5-6,10-11H2,(H,26,27,28)/t18-,20-/m0/s1
• InChIKey: GJDHULCGMDHCRL-ICSRJNTNSA-N
• XLogP: 3.92
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.40
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol?

The IUPAC name of (3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol (CID 144854915) is (3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol.

What is the SMILES notation for (3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol?

The canonical SMILES for (3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol is O=S1(=Ic2cc(F)c3c(Nc4ccc(F)cc4O[C@H]4COC[C@@H]4O)ncnc3c2)CCCC1.

What is the InChIKey of (3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol?

The InChIKey is GJDHULCGMDHCRL-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H22F2IN3O4S/c23-13-3-4-16(19(7-13)32-20-11-31-10-18(20)29)28-22-21-15(24)8-14(9-17(21)26-12-27-22)25-33(30)5-1-2-6-33/h3-4,7-9,12,18,20,29H,1-2,5-6,10-11H2,(H,26,27,28)/t18-,20-/m0/s1.

What are the key properties of (3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol?

(3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol has a molecular weight of 589.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[5-fluoro-2-[[5-fluoro-7-[(1-oxothiolan-1-ylidene)-λ3-iodanyl]quinazolin-4-yl]amino]phenoxy]oxolan-3-ol is sourced from PubChem (CID 144854915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).