1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea

C23H23ClN6O5S2 — CID 46869919

About 1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea

1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea (PubChem CID 46869919) has the molecular formula C23H23ClN6O5S2 and a molecular weight of 563.06 g/mol. Its IUPAC name is 1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
• PubChem CID: 46869919
• Molecular Formula: C23H23ClN6O5S2
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.09
• IUPAC Name: 1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
• SMILES: COCCOc1cc2ncnc(Sc3nnc(NC(=O)Nc4cccc(Cl)c4)s3)c2cc1OCCOC
• InChI: InChI=1S/C23H23ClN6O5S2/c1-32-6-8-34-18-11-16-17(12-19(18)35-9-7-33-2)25-13-26-20(16)36-23-30-29-22(37-23)28-21(31)27-15-5-3-4-14(24)10-15/h3-5,10-13H,6-9H2,1-2H3,(H2,27,28,29,31)
• InChIKey: LDEGOJWDSVVKIY-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 129.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?

The IUPAC name of 1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea (CID 46869919) is 1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea.

What is the SMILES notation for 1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?

The canonical SMILES for 1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea is COCCOc1cc2ncnc(Sc3nnc(NC(=O)Nc4cccc(Cl)c4)s3)c2cc1OCCOC.

What is the InChIKey of 1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?

The InChIKey is LDEGOJWDSVVKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O5S2/c1-32-6-8-34-18-11-16-17(12-19(18)35-9-7-33-2)25-13-26-20(16)36-23-30-29-22(37-23)28-21(31)27-15-5-3-4-14(24)10-15/h3-5,10-13H,6-9H2,1-2H3,(H2,27,28,29,31).

What are the key properties of 1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea?

1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea has a molecular weight of 563.06 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 46869919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).