[2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C35H30N4O3S — CID 59682622

About [2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

[2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 59682622) has the molecular formula C35H30N4O3S and a molecular weight of 586.72 g/mol. Its IUPAC name is [2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

• Compound Name: [2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
• PubChem CID: 59682622
• Molecular Formula: C35H30N4O3S
• Molecular Weight: 586.72 g/mol
• Exact Mass: 586.20
• IUPAC Name: [2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
• SMILES: COc1ccc(/C(Cc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)=N/O)c2ccccc12
• InChI: InChI=1S/C35H30N4O3S/c1-42-32-19-18-26(25-12-4-5-13-27(25)32)31(39-41)20-30-28-14-6-7-15-29(28)37-35(38-30)36-21-23-10-2-8-16-33(23)43-34-17-9-3-11-24(34)22-40/h2-19,40-41H,20-22H2,1H3,(H,36,37,38)/b39-31+
• InChIKey: HJLMXGPUWMXKIR-KGHBKMJJSA-N
• XLogP: 7.47
• TPSA: 99.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

The IUPAC name of [2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 59682622) is [2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

What is the SMILES notation for [2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

The canonical SMILES for [2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is COc1ccc(/C(Cc2nc(NCc3ccccc3Sc3ccccc3CO)nc3ccccc23)=N/O)c2ccccc12.

What is the InChIKey of [2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

The InChIKey is HJLMXGPUWMXKIR-KGHBKMJJSA-N. The full InChI is InChI=1S/C35H30N4O3S/c1-42-32-19-18-26(25-12-4-5-13-27(25)32)31(39-41)20-30-28-14-6-7-15-29(28)37-35(38-30)36-21-23-10-2-8-16-33(23)43-34-17-9-3-11-24(34)22-40/h2-19,40-41H,20-22H2,1H3,(H,36,37,38)/b39-31+.

What are the key properties of [2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?

[2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 586.72 g/mol, XLogP of 7.47, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[[4-[(2E)-2-hydroxyimino-2-(4-methoxynaphthalen-1-yl)ethyl]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 59682622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).