ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C32H32N4O6S — CID 137070742

About ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 137070742) has the molecular formula C32H32N4O6S and a molecular weight of 600.70 g/mol. Its IUPAC name is ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 137070742
• Molecular Formula: C32H32N4O6S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.20
• IUPAC Name: ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(/N=C/c3c(O)n(-c4c(C)cc(C)cc4C)c(=O)[nH]c3=O)cc2)sc2c1CCCC2
• InChI: InChI=1S/C32H32N4O6S/c1-5-42-31(40)25-22-8-6-7-9-24(22)43-29(25)34-27(37)20-10-12-21(13-11-20)33-16-23-28(38)35-32(41)36(30(23)39)26-18(3)14-17(2)15-19(26)4/h10-16,39H,5-9H2,1-4H3,(H,34,37)(H,35,38,41)/b33-16+
• InChIKey: RXYAUXNPDXAWLR-MHDJOFBISA-N
• XLogP: 5.28
• TPSA: 142.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 137070742) is ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(/N=C/c3c(O)n(-c4c(C)cc(C)cc4C)c(=O)[nH]c3=O)cc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is RXYAUXNPDXAWLR-MHDJOFBISA-N. The full InChI is InChI=1S/C32H32N4O6S/c1-5-42-31(40)25-22-8-6-7-9-24(22)43-29(25)34-27(37)20-10-12-21(13-11-20)33-16-23-28(38)35-32(41)36(30(23)39)26-18(3)14-17(2)15-19(26)4/h10-16,39H,5-9H2,1-4H3,(H,34,37)(H,35,38,41)/b33-16+.

What are the key properties of ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 600.70 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[[6-hydroxy-2,4-dioxo-1-(2,4,6-trimethylphenyl)pyrimidin-5-yl]methylideneamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 137070742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).