ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate

C26H25ClN2O5S — CID 59744329

About ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate

ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate (PubChem CID 59744329) has the molecular formula C26H25ClN2O5S and a molecular weight of 513.02 g/mol. Its IUPAC name is ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate
• PubChem CID: 59744329
• Molecular Formula: C26H25ClN2O5S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.12
• IUPAC Name: ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate
• SMILES: CCOC(=O)C1CCc2c(sc3nc(CN4C(=O)CCC4=O)c(Cl)c(-c4ccc(OC)cc4)c23)C1
• InChI: InChI=1S/C26H25ClN2O5S/c1-3-34-26(32)15-6-9-17-19(12-15)35-25-23(17)22(14-4-7-16(33-2)8-5-14)24(27)18(28-25)13-29-20(30)10-11-21(29)31/h4-5,7-8,15H,3,6,9-13H2,1-2H3
• InChIKey: SMNSCJOQODIBGN-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 85.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	4.94
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 ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate?

The IUPAC name of ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate (CID 59744329) is ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate.

What is the SMILES notation for ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate?

The canonical SMILES for ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate is CCOC(=O)C1CCc2c(sc3nc(CN4C(=O)CCC4=O)c(Cl)c(-c4ccc(OC)cc4)c23)C1.

What is the InChIKey of ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate?

The InChIKey is SMNSCJOQODIBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5S/c1-3-34-26(32)15-6-9-17-19(12-15)35-25-23(17)22(14-4-7-16(33-2)8-5-14)24(27)18(28-25)13-29-20(30)10-11-21(29)31/h4-5,7-8,15H,3,6,9-13H2,1-2H3.

What are the key properties of ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate?

ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate has a molecular weight of 513.02 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-chloro-2-[(2,5-dioxopyrrolidin-1-yl)methyl]-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 59744329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).