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

C24H20N4O5S2 — CID 3281197

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

ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 3281197) has the molecular formula C24H20N4O5S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-nitrobenzoyl)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-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 3281197
• Molecular Formula: C24H20N4O5S2
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.09
• IUPAC Name: ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C24H20N4O5S2/c1-2-33-24(30)27-12-11-16-19(13-27)35-23(20(16)22-25-17-5-3-4-6-18(17)34-22)26-21(29)14-7-9-15(10-8-14)28(31)32/h3-10H,2,11-13H2,1H3,(H,26,29)
• InChIKey: IZHLPWAUXJDZOY-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 114.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-nitrobenzoyl)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-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 3281197) is ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-nitrobenzoyl)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-nitrobenzoyl)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-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is IZHLPWAUXJDZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S2/c1-2-33-24(30)27-12-11-16-19(13-27)35-23(20(16)22-25-17-5-3-4-6-18(17)34-22)26-21(29)14-7-9-15(10-8-14)28(31)32/h3-10H,2,11-13H2,1H3,(H,26,29).

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

ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 5.70, 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-nitrobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 3281197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).