N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide

C29H31N5O4S — CID 177056371

About N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide

N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide (PubChem CID 177056371) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide
• PubChem CID: 177056371
• Molecular Formula: C29H31N5O4S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.21
• IUPAC Name: N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide
• SMILES: CCn1c(SC(C(=O)/N=C(N)/C=C\NCCOCCO)c2ccccc2)nc2cc3ccccc3cc2c1=O
• InChI: InChI=1S/C29H31N5O4S/c1-2-34-28(37)23-18-21-10-6-7-11-22(21)19-24(23)32-29(34)39-26(20-8-4-3-5-9-20)27(36)33-25(30)12-13-31-14-16-38-17-15-35/h3-13,18-19,26,31,35H,2,14-17H2,1H3,(H2,30,33,36)/b13-12-
• InChIKey: OULMLIVRVLSLBG-SEYXRHQNSA-N
• XLogP: 3.40
• TPSA: 131.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide?

The IUPAC name of N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide (CID 177056371) is N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide.

What is the SMILES notation for N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide?

The canonical SMILES for N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide is CCn1c(SC(C(=O)/N=C(N)/C=C\NCCOCCO)c2ccccc2)nc2cc3ccccc3cc2c1=O.

What is the InChIKey of N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide?

The InChIKey is OULMLIVRVLSLBG-SEYXRHQNSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-2-34-28(37)23-18-21-10-6-7-11-22(21)19-24(23)32-29(34)39-26(20-8-4-3-5-9-20)27(36)33-25(30)12-13-31-14-16-38-17-15-35/h3-13,18-19,26,31,35H,2,14-17H2,1H3,(H2,30,33,36)/b13-12-.

What are the key properties of N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide?

N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide has a molecular weight of 545.67 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-amino-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enylidene]-2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetamide is sourced from PubChem (CID 177056371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).