methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate

C29H24N2O5S — CID 3918856

About methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate

methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3918856) has the molecular formula C29H24N2O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 3918856
• Molecular Formula: C29H24N2O5S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.14
• IUPAC Name: methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(N2C(=O)C3C(C2=O)C2c4ccccc4C=CN2C3C(=O)c2ccccc2)sc(C)c1C
• InChI: InChI=1S/C29H24N2O5S/c1-15-16(2)37-28(20(15)29(35)36-3)31-26(33)21-22(27(31)34)24(25(32)18-10-5-4-6-11-18)30-14-13-17-9-7-8-12-19(17)23(21)30/h4-14,21-24H,1-3H3
• InChIKey: FHMCZZDWRAVDQE-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 83.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate (CID 3918856) is methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(N2C(=O)C3C(C2=O)C2c4ccccc4C=CN2C3C(=O)c2ccccc2)sc(C)c1C.

What is the InChIKey of methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is FHMCZZDWRAVDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5S/c1-15-16(2)37-28(20(15)29(35)36-3)31-26(33)21-22(27(31)34)24(25(32)18-10-5-4-6-11-18)30-14-13-17-9-7-8-12-19(17)23(21)30/h4-14,21-24H,1-3H3.

What are the key properties of methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate?

methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(11-benzoyl-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3918856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).