[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate

C33H39N3O8S — CID 177056293

About [4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate

[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate (PubChem CID 177056293) has the molecular formula C33H39N3O8S and a molecular weight of 637.76 g/mol. Its IUPAC name is [4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate.

Molecular Properties

• Compound Name: [4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate
• PubChem CID: 177056293
• Molecular Formula: C33H39N3O8S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.25
• IUPAC Name: [4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate
• SMILES: CCn1c(SCC(=O)Oc2ccc(OCCOCCOCCNC(=O)OC(C)(C)C)cc2)nc2cc3ccccc3cc2c1=O
• InChI: InChI=1S/C33H39N3O8S/c1-5-36-30(38)27-20-23-8-6-7-9-24(23)21-28(27)35-31(36)45-22-29(37)43-26-12-10-25(11-13-26)42-19-18-41-17-16-40-15-14-34-32(39)44-33(2,3)4/h6-13,20-21H,5,14-19,22H2,1-4H3,(H,34,39)
• InChIKey: PCEPLDYVLYMGII-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 127.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate?

The IUPAC name of [4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate (CID 177056293) is [4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate.

What is the SMILES notation for [4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate?

The canonical SMILES for [4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate is CCn1c(SCC(=O)Oc2ccc(OCCOCCOCCNC(=O)OC(C)(C)C)cc2)nc2cc3ccccc3cc2c1=O.

What is the InChIKey of [4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate?

The InChIKey is PCEPLDYVLYMGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O8S/c1-5-36-30(38)27-20-23-8-6-7-9-24(23)21-28(27)35-31(36)45-22-29(37)43-26-12-10-25(11-13-26)42-19-18-41-17-16-40-15-14-34-32(39)44-33(2,3)4/h6-13,20-21H,5,14-19,22H2,1-4H3,(H,34,39).

What are the key properties of [4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate?

[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate has a molecular weight of 637.76 g/mol, XLogP of 5.20, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]phenyl] 2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylacetate is sourced from PubChem (CID 177056293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).