N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride

C20H23ClN4O6S2 — CID 18583405

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride (PubChem CID 18583405) has the molecular formula C20H23ClN4O6S2 and a molecular weight of 515.01 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride
• PubChem CID: 18583405
• Molecular Formula: C20H23ClN4O6S2
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.07
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride
• SMILES: COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc12.Cl
• InChI: InChI=1S/C20H22N4O6S2.ClH/c1-28-13-3-4-14(29-2)18-17(13)21-20(32-18)23(8-7-22-9-11-30-12-10-22)19(25)15-5-6-16(31-15)24(26)27;/h3-6H,7-12H2,1-2H3;1H
• InChIKey: JRFKMPNTJXRBFM-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 107.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride (CID 18583405) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride is COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)c3ccc([N+](=O)[O-])s3)nc12.Cl.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride?

The InChIKey is JRFKMPNTJXRBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S2.ClH/c1-28-13-3-4-14(29-2)18-17(13)21-20(32-18)23(8-7-22-9-11-30-12-10-22)19(25)15-5-6-16(31-15)24(26)27;/h3-6H,7-12H2,1-2H3;1H.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride has a molecular weight of 515.01 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 18583405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).