ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C28H24N4O5S2 — CID 3657062

About ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 3657062) has the molecular formula C28H24N4O5S2 and a molecular weight of 560.66 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 3657062
• Molecular Formula: C28H24N4O5S2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.12
• IUPAC Name: ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C28H24N4O5S2/c1-2-37-28(36)31-14-13-18-21(15-31)39-27(24(18)26-29-19-5-3-4-6-20(19)38-26)30-25(35)16-7-9-17(10-8-16)32-22(33)11-12-23(32)34/h3-10H,2,11-15H2,1H3,(H,30,35)
• InChIKey: WVBAGAJQNVNCQC-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 3657062) is ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is WVBAGAJQNVNCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5S2/c1-2-37-28(36)31-14-13-18-21(15-31)39-27(24(18)26-29-19-5-3-4-6-20(19)38-26)30-25(35)16-7-9-17(10-8-16)32-22(33)11-12-23(32)34/h3-10H,2,11-15H2,1H3,(H,30,35).

What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 560.66 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 3657062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).