4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide

C32H26ClN5O3S — CID 162675069

About 4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide

4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide (PubChem CID 162675069) has the molecular formula C32H26ClN5O3S and a molecular weight of 596.11 g/mol. Its IUPAC name is 4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
• PubChem CID: 162675069
• Molecular Formula: C32H26ClN5O3S
• Molecular Weight: 596.11 g/mol
• Exact Mass: 595.14
• IUPAC Name: 4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide
• SMILES: C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H26ClN5O3S/c1-20-7-17-26(18-8-20)38-31(41)27-5-3-4-6-28(27)35-32(38)42-19-29(39)34-25-15-11-22(12-16-25)21(2)36-37-30(40)23-9-13-24(33)14-10-23/h3-18H,19H2,1-2H3,(H,34,39)(H,37,40)/b36-21+
• InChIKey: VODWLKBCNQBPPA-QLQYKETESA-N
• XLogP: 6.23
• TPSA: 105.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.11
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide?

The IUPAC name of 4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide (CID 162675069) is 4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide.

What is the SMILES notation for 4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide?

The canonical SMILES for 4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide is C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1.

What is the InChIKey of 4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide?

The InChIKey is VODWLKBCNQBPPA-QLQYKETESA-N. The full InChI is InChI=1S/C32H26ClN5O3S/c1-20-7-17-26(18-8-20)38-31(41)27-5-3-4-6-28(27)35-32(38)42-19-29(39)34-25-15-11-22(12-16-25)21(2)36-37-30(40)23-9-13-24(33)14-10-23/h3-18H,19H2,1-2H3,(H,34,39)(H,37,40)/b36-21+.

What are the key properties of 4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide?

4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide has a molecular weight of 596.11 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(E)-1-[4-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 162675069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).