methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate

C29H23N3O7S — CID 123892893

About methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate

methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate (PubChem CID 123892893) has the molecular formula C29H23N3O7S and a molecular weight of 557.58 g/mol. Its IUPAC name is methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate
• PubChem CID: 123892893
• Molecular Formula: C29H23N3O7S
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.13
• IUPAC Name: methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate
• SMILES: COC(=O)c1ccccc1Cn1c(=O)c2sc3ccccc3c2n(CC(=O)Nc2ccc(C=O)cc2OC)c1=O
• InChI: InChI=1S/C29H23N3O7S/c1-38-22-13-17(16-33)11-12-21(22)30-24(34)15-31-25-20-9-5-6-10-23(20)40-26(25)27(35)32(29(31)37)14-18-7-3-4-8-19(18)28(36)39-2/h3-13,16H,14-15H2,1-2H3,(H,30,34)
• InChIKey: CVQPIXIWUMMTCS-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 125.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate?

The IUPAC name of methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate (CID 123892893) is methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate.

What is the SMILES notation for methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate?

The canonical SMILES for methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1c(=O)c2sc3ccccc3c2n(CC(=O)Nc2ccc(C=O)cc2OC)c1=O.

What is the InChIKey of methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate?

The InChIKey is CVQPIXIWUMMTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O7S/c1-38-22-13-17(16-33)11-12-21(22)30-24(34)15-31-25-20-9-5-6-10-23(20)40-26(25)27(35)32(29(31)37)14-18-7-3-4-8-19(18)28(36)39-2/h3-13,16H,14-15H2,1-2H3,(H,30,34).

What are the key properties of methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate?

methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate has a molecular weight of 557.58 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-[2-(4-formyl-2-methoxyanilino)-2-oxoethyl]-2,4-dioxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl]methyl]benzoate is sourced from PubChem (CID 123892893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).