[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C34H32N4O3S — CID 143506443

About [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 143506443) has the molecular formula C34H32N4O3S and a molecular weight of 576.72 g/mol. Its IUPAC name is [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

• Compound Name: [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
• PubChem CID: 143506443
• Molecular Formula: C34H32N4O3S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.22
• IUPAC Name: [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
• SMILES: COc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(/N=C/C3CCc4ccccc43)c2cc1OC
• InChI: InChI=1S/C34H32N4O3S/c1-40-29-17-27-28(18-30(29)41-2)37-34(38-33(27)35-19-23-16-15-22-9-3-6-12-26(22)23)36-20-24-10-4-7-13-31(24)42-32-14-8-5-11-25(32)21-39/h3-14,17-19,23,39H,15-16,20-21H2,1-2H3,(H,36,37,38)/b35-19+
• InChIKey: YEUUXSWXVZLYRU-XZYGTATASA-N
• XLogP: 7.33
• TPSA: 88.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

The IUPAC name of [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 143506443) is [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

What is the SMILES notation for [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

The canonical SMILES for [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is COc1cc2nc(NCc3ccccc3Sc3ccccc3CO)nc(/N=C/C3CCc4ccccc43)c2cc1OC.

What is the InChIKey of [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

The InChIKey is YEUUXSWXVZLYRU-XZYGTATASA-N. The full InChI is InChI=1S/C34H32N4O3S/c1-40-29-17-27-28(18-30(29)41-2)37-34(38-33(27)35-19-23-16-15-22-9-3-6-12-26(22)23)36-20-24-10-4-7-13-31(24)42-32-14-8-5-11-25(32)21-39/h3-14,17-19,23,39H,15-16,20-21H2,1-2H3,(H,36,37,38)/b35-19+.

What are the key properties of [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 576.72 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-6,7-dimethoxyquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 143506443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).