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

C24H22ClFN6O4S3 — CID 159124943

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

3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(2-hydroxyethylamino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 159124943) has the molecular formula C24H22ClFN6O4S3 and a molecular weight of 609.13 g/mol. Its IUPAC name is 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(2-hydroxyethylamino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(2-hydroxyethylamino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
• PubChem CID: 159124943
• Molecular Formula: C24H22ClFN6O4S3
• Molecular Weight: 609.13 g/mol
• Exact Mass: 608.05
• IUPAC Name: 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(2-hydroxyethylamino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
• SMILES: O=C(O)CCSc1nn(CC(=O)Cc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2NCCO)c(=S)s1
• InChI: InChI=1S/C24H22ClFN6O4S3/c25-17-9-14(1-2-18(17)26)30-22-16-8-13(19(27-4-5-33)10-20(16)28-12-29-22)7-15(34)11-32-24(37)39-23(31-32)38-6-3-21(35)36/h1-2,8-10,12,27,33H,3-7,11H2,(H,35,36)(H,28,29,30)
• InChIKey: KGDVIWKGOJFKKT-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 142.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.13
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-hydroxyethylamino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(2-hydroxyethylamino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 159124943) is 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(2-hydroxyethylamino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

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

The canonical SMILES for 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(2-hydroxyethylamino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nn(CC(=O)Cc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2NCCO)c(=S)s1.

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

The InChIKey is KGDVIWKGOJFKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O4S3/c25-17-9-14(1-2-18(17)26)30-22-16-8-13(19(27-4-5-33)10-20(16)28-12-29-22)7-15(34)11-32-24(37)39-23(31-32)38-6-3-21(35)36/h1-2,8-10,12,27,33H,3-7,11H2,(H,35,36)(H,28,29,30).

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

3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(2-hydroxyethylamino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 609.13 g/mol, XLogP of 4.94, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[4-(3-chloro-4-fluoroanilino)-7-(2-hydroxyethylamino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 159124943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).