ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H26N4O5S — CID 126396706

About ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126396706) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 126396706
• Molecular Formula: C27H26N4O5S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.16
• IUPAC Name: ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccncc4)C3=O)c2C)sc2c1CCCC2
• InChI: InChI=1S/C27H26N4O5S/c1-4-36-26(34)22-19-7-5-6-8-21(19)37-25(22)30-15(2)13-17(16(30)3)14-20-23(32)29-27(35)31(24(20)33)18-9-11-28-12-10-18/h9-14H,4-8H2,1-3H3,(H,29,32,35)/b20-14+
• InChIKey: LQSTVXGWQFDWEM-XSFVSMFZSA-N
• XLogP: 4.27
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126396706) is ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccncc4)C3=O)c2C)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is LQSTVXGWQFDWEM-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-4-36-26(34)22-19-7-5-6-8-21(19)37-25(22)30-15(2)13-17(16(30)3)14-20-23(32)29-27(35)31(24(20)33)18-9-11-28-12-10-18/h9-14H,4-8H2,1-3H3,(H,29,32,35)/b20-14+.

What are the key properties of ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126396706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).