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

C36H30N6O5S — CID 18822206

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

7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18822206) has the molecular formula C36H30N6O5S and a molecular weight of 658.74 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 18822206
• Molecular Formula: C36H30N6O5S
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.20
• IUPAC Name: 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-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)Nc2ccccc2)CCCC3)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H30N6O5S/c1-20-8-7-15-41-31(20)39-32-25(36(41)45)17-24(30(37)42(32)18-21-13-14-26-27(16-21)47-19-46-26)33(43)40-35-29(23-11-5-6-12-28(23)48-35)34(44)38-22-9-3-2-4-10-22/h2-4,7-10,13-17,37H,5-6,11-12,18-19H2,1H3,(H,38,44)(H,40,43)/b37-30+
• InChIKey: SYCNMBLMDBUOPW-GGFUHWEBSA-N
• XLogP: 5.66
• TPSA: 139.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18822206) is 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-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 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-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)Nc2ccccc2)CCCC3)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccc2c(c1)OCO2.

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

The InChIKey is SYCNMBLMDBUOPW-GGFUHWEBSA-N. The full InChI is InChI=1S/C36H30N6O5S/c1-20-8-7-15-41-31(20)39-32-25(36(41)45)17-24(30(37)42(32)18-21-13-14-26-27(16-21)47-19-46-26)33(43)40-35-29(23-11-5-6-12-28(23)48-35)34(44)38-22-9-3-2-4-10-22/h2-4,7-10,13-17,37H,5-6,11-12,18-19H2,1H3,(H,38,44)(H,40,43)/b37-30+.

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

7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 658.74 g/mol, XLogP of 5.66, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzodioxol-5-ylmethyl)-6-imino-11-methyl-2-oxo-N-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 18822206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).