N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide

C21H19FN4O3S2 — CID 41347084

About N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide

N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 41347084) has the molecular formula C21H19FN4O3S2 and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 41347084
• Molecular Formula: C21H19FN4O3S2
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.09
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CN(C)CCCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C21H19FN4O3S2/c1-24(2)8-3-9-25(21-23-16-6-4-14(22)12-18(16)31-21)20(27)19-11-13-10-15(26(28)29)5-7-17(13)30-19/h4-7,10-12H,3,8-9H2,1-2H3
• InChIKey: RXXWZLNCYCDNOQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 79.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide (CID 41347084) is N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide is CN(C)CCCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2ccc(F)cc2s1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is RXXWZLNCYCDNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S2/c1-24(2)8-3-9-25(21-23-16-6-4-14(22)12-18(16)31-21)20(27)19-11-13-10-15(26(28)29)5-7-17(13)30-19/h4-7,10-12H,3,8-9H2,1-2H3.

What are the key properties of N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?

N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41347084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).