3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid

C29H33ClFN6O6PS3 — CID 158870027

About 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid

3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid (PubChem CID 158870027) has the molecular formula C29H33ClFN6O6PS3 and a molecular weight of 743.24 g/mol. Its IUPAC name is 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid
• PubChem CID: 158870027
• Molecular Formula: C29H33ClFN6O6PS3
• Molecular Weight: 743.24 g/mol
• Exact Mass: 742.10
• IUPAC Name: 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid
• SMILES: O=C(Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)Cn1nc(SCCCP(=O)(O)O)sc1=S
• InChI: InChI=1S/C29H33ClFN6O6PS3/c30-23-15-20(3-4-24(23)31)34-27-22-14-19(13-21(38)17-37-29(45)47-28(35-37)46-12-2-11-44(39,40)41)26(16-25(22)32-18-33-27)43-8-1-5-36-6-9-42-10-7-36/h3-4,14-16,18H,1-2,5-13,17H2,(H,32,33,34)(H2,39,40,41)
• InChIKey: JBSNOZPFGUTCPI-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 151.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.24
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid?

The IUPAC name of 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid (CID 158870027) is 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid.

What is the SMILES notation for 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid?

The canonical SMILES for 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid is O=C(Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)Cn1nc(SCCCP(=O)(O)O)sc1=S.

What is the InChIKey of 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid?

The InChIKey is JBSNOZPFGUTCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN6O6PS3/c30-23-15-20(3-4-24(23)31)34-27-22-14-19(13-21(38)17-37-29(45)47-28(35-37)46-12-2-11-44(39,40)41)26(16-25(22)32-18-33-27)43-8-1-5-36-6-9-42-10-7-36/h3-4,14-16,18H,1-2,5-13,17H2,(H,32,33,34)(H2,39,40,41).

What are the key properties of 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid?

3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid has a molecular weight of 743.24 g/mol, XLogP of 5.73, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propylphosphonic acid is sourced from PubChem (CID 158870027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).