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

C24H22BrN5O4S3 — CID 161224374

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

3-[[4-[3-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 161224374) has the molecular formula C24H22BrN5O4S3 and a molecular weight of 620.58 g/mol. Its IUPAC name is 3-[[4-[3-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[3-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
• PubChem CID: 161224374
• Molecular Formula: C24H22BrN5O4S3
• Molecular Weight: 620.58 g/mol
• Exact Mass: 619.00
• IUPAC Name: 3-[[4-[3-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
• SMILES: CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1CC(=O)Cn1nc(SCCC(=O)O)sc1=S
• InChI: InChI=1S/C24H22BrN5O4S3/c1-2-34-20-11-19-18(22(27-13-26-19)28-16-5-3-4-15(25)10-16)9-14(20)8-17(31)12-30-24(35)37-23(29-30)36-7-6-21(32)33/h3-5,9-11,13H,2,6-8,12H2,1H3,(H,32,33)(H,26,27,28)
• InChIKey: UXXSYSOQXXVUGT-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	5.90
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-[3-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 3-[[4-[3-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 161224374) is 3-[[4-[3-[4-(3-bromoanilino)-7-ethoxyquinazolin-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-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?

The canonical SMILES for 3-[[4-[3-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1CC(=O)Cn1nc(SCCC(=O)O)sc1=S.

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

The InChIKey is UXXSYSOQXXVUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O4S3/c1-2-34-20-11-19-18(22(27-13-26-19)28-16-5-3-4-15(25)10-16)9-14(20)8-17(31)12-30-24(35)37-23(29-30)36-7-6-21(32)33/h3-5,9-11,13H,2,6-8,12H2,1H3,(H,32,33)(H,26,27,28).

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

3-[[4-[3-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 620.58 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[4-(3-bromoanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 161224374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).