ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H33N5O5S — CID 18822234

About ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18822234) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 18822234
• Molecular Formula: C29H33N5O5S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.22
• IUPAC Name: ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: [H]/N=c1\c(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc2c(=O)n3cccc(C)c3nc2n1CCCOCC
• InChI: InChI=1S/C29H33N5O5S/c1-4-38-15-9-14-33-23(30)19(16-20-25(33)31-24-17(3)10-8-13-34(24)28(20)36)26(35)32-27-22(29(37)39-5-2)18-11-6-7-12-21(18)40-27/h8,10,13,16,30H,4-7,9,11-12,14-15H2,1-3H3,(H,32,35)/b30-23+
• InChIKey: MVZIDFGOGANWAD-JJKYIXSRSA-N
• XLogP: 4.23
• TPSA: 127.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18822234) is ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is [H]/N=c1\c(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cc2c(=O)n3cccc(C)c3nc2n1CCCOCC.

What is the InChIKey of ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is MVZIDFGOGANWAD-JJKYIXSRSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-4-38-15-9-14-33-23(30)19(16-20-25(33)31-24-17(3)10-8-13-34(24)28(20)36)26(35)32-27-22(29(37)39-5-2)18-11-6-7-12-21(18)40-27/h8,10,13,16,30H,4-7,9,11-12,14-15H2,1-3H3,(H,32,35)/b30-23+.

What are the key properties of ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 563.68 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[7-(3-ethoxypropyl)-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18822234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).