ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

C21H23BrN4O5S — CID 90847692

About ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (PubChem CID 90847692) has the molecular formula C21H23BrN4O5S and a molecular weight of 523.41 g/mol. Its IUPAC name is ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• PubChem CID: 90847692
• Molecular Formula: C21H23BrN4O5S
• Molecular Weight: 523.41 g/mol
• Exact Mass: 522.06
• IUPAC Name: ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
• SMILES: C=S(=O)(NC(=O)OCC)c1cccc(COc2cc3ncnc(NCCO)c3cc2Br)c1
• InChI: InChI=1S/C21H23BrN4O5S/c1-3-30-21(28)26-32(2,29)15-6-4-5-14(9-15)12-31-19-11-18-16(10-17(19)22)20(23-7-8-27)25-13-24-18/h4-6,9-11,13,27H,2-3,7-8,12H2,1H3,(H,23,24,25)(H,26,28,29)
• InChIKey: LPBSRQQFGXFZKF-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 122.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.41
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The IUPAC name of ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (CID 90847692) is ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

What is the SMILES notation for ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The canonical SMILES for ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is C=S(=O)(NC(=O)OCC)c1cccc(COc2cc3ncnc(NCCO)c3cc2Br)c1.

What is the InChIKey of ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

The InChIKey is LPBSRQQFGXFZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O5S/c1-3-30-21(28)26-32(2,29)15-6-4-5-14(9-15)12-31-19-11-18-16(10-17(19)22)20(23-7-8-27)25-13-24-18/h4-6,9-11,13,27H,2-3,7-8,12H2,1H3,(H,23,24,25)(H,26,28,29).

What are the key properties of ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?

ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate has a molecular weight of 523.41 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[3-[[6-bromo-4-(2-hydroxyethylamino)quinazolin-7-yl]oxymethyl]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 90847692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).