6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C25H26N6O4S — CID 18821826

About 6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18821826) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is 6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: 6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 18821826
• Molecular Formula: C25H26N6O4S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.17
• IUPAC Name: 6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• SMILES: [H]/N=c1/c(C(=O)Nc2sc3c(c2C(=O)NC)CCCC3)cc2c(=O)n3ccccc3nc2n1CCOC
• InChI: InChI=1S/C25H26N6O4S/c1-27-23(33)19-14-7-3-4-8-17(14)36-24(19)29-22(32)15-13-16-21(31(20(15)26)11-12-35-2)28-18-9-5-6-10-30(18)25(16)34/h5-6,9-10,13,26H,3-4,7-8,11-12H2,1-2H3,(H,27,33)(H,29,32)/b26-20-
• InChIKey: ZNYUTIXIONQJIF-QOMWVZHYSA-N
• XLogP: 2.33
• TPSA: 130.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The IUPAC name of 6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18821826) is 6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

What is the SMILES notation for 6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for 6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1/c(C(=O)Nc2sc3c(c2C(=O)NC)CCCC3)cc2c(=O)n3ccccc3nc2n1CCOC.

What is the InChIKey of 6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The InChIKey is ZNYUTIXIONQJIF-QOMWVZHYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-27-23(33)19-14-7-3-4-8-17(14)36-24(19)29-22(32)15-13-16-21(31(20(15)26)11-12-35-2)28-18-9-5-6-10-30(18)25(16)34/h5-6,9-10,13,26H,3-4,7-8,11-12H2,1-2H3,(H,27,33)(H,29,32)/b26-20-.

What are the key properties of 6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 506.59 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-7-(2-methoxyethyl)-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 18821826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).