3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

C26H25ClFN5O4S3 — CID 158361912

About 3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid

3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 158361912) has the molecular formula C26H25ClFN5O4S3 and a molecular weight of 622.17 g/mol. Its IUPAC name is 3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
• PubChem CID: 158361912
• Molecular Formula: C26H25ClFN5O4S3
• Molecular Weight: 622.17 g/mol
• Exact Mass: 621.07
• IUPAC Name: 3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
• SMILES: CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)C(CC)n1nc(SCCC(=O)O)sc1=S
• InChI: InChI=1S/C26H25ClFN5O4S3/c1-3-20(33-26(38)40-25(32-33)39-8-7-23(35)36)21(34)10-14-9-16-19(12-22(14)37-4-2)29-13-30-24(16)31-15-5-6-18(28)17(27)11-15/h5-6,9,11-13,20H,3-4,7-8,10H2,1-2H3,(H,35,36)(H,29,30,31)
• InChIKey: GTOQKMRYQVDULE-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	622.17
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 158361912) is 3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

The canonical SMILES for 3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)C(CC)n1nc(SCCC(=O)O)sc1=S.

What is the InChIKey of 3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

The InChIKey is GTOQKMRYQVDULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O4S3/c1-3-20(33-26(38)40-25(32-33)39-8-7-23(35)36)21(34)10-14-9-16-19(12-22(14)37-4-2)29-13-30-24(16)31-15-5-6-18(28)17(27)11-15/h5-6,9,11-13,20H,3-4,7-8,10H2,1-2H3,(H,35,36)(H,29,30,31).

What are the key properties of 3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 622.17 g/mol, XLogP of 6.88, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopentan-3-yl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 158361912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).