N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide

C24H26N4O5S2 — CID 43960353

About N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 43960353) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 43960353
• Molecular Formula: C24H26N4O5S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.13
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CCN(CC)CCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2c(OC)ccc(OC)c2s1
• InChI: InChI=1S/C24H26N4O5S2/c1-5-26(6-2)11-12-27(24-25-21-17(32-3)8-9-18(33-4)22(21)35-24)23(29)20-14-15-13-16(28(30)31)7-10-19(15)34-20/h7-10,13-14H,5-6,11-12H2,1-4H3
• InChIKey: YHAFSRBLNLQTIG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 98.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide (CID 43960353) is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide is CCN(CC)CCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2c(OC)ccc(OC)c2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is YHAFSRBLNLQTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c1-5-26(6-2)11-12-27(24-25-21-17(32-3)8-9-18(33-4)22(21)35-24)23(29)20-14-15-13-16(28(30)31)7-10-19(15)34-20/h7-10,13-14H,5-6,11-12H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43960353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).