N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

C23H27N3O4S2 — CID 3170025

About N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide

N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (PubChem CID 3170025) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
• PubChem CID: 3170025
• Molecular Formula: C23H27N3O4S2
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.14
• IUPAC Name: N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCCOC)CCC4)cc1
• InChI: InChI=1S/C23H27N3O4S2/c1-3-30-16-10-8-15(9-11-16)24-19(27)14-31-23-25-21-20(17-6-4-7-18(17)32-21)22(28)26(23)12-5-13-29-2/h8-11H,3-7,12-14H2,1-2H3,(H,24,27)
• InChIKey: CPYQMKAJVKQYOG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide (CID 3170025) is N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCCOC)CCC4)cc1.

What is the InChIKey of N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

The InChIKey is CPYQMKAJVKQYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-3-30-16-10-8-15(9-11-16)24-19(27)14-31-23-25-21-20(17-6-4-7-18(17)32-21)22(28)26(23)12-5-13-29-2/h8-11H,3-7,12-14H2,1-2H3,(H,24,27).

What are the key properties of N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide?

N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide has a molecular weight of 473.62 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide is sourced from PubChem (CID 3170025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).