N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride

C24H27ClN4O3S2 — CID 44926775

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

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 44926775) has the molecular formula C24H27ClN4O3S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
• PubChem CID: 44926775
• Molecular Formula: C24H27ClN4O3S2
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.12
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2c(C)c(C)ccc2s1.Cl
• InChI: InChI=1S/C24H26N4O3S2.ClH/c1-5-26(6-2)11-12-27(24-25-22-16(4)15(3)7-9-20(22)33-24)23(29)21-14-17-13-18(28(30)31)8-10-19(17)32-21;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H
• InChIKey: TVBYZAJBLSHGHC-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 79.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	6.45
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-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride (CID 44926775) is N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1nc2c(C)c(C)ccc2s1.Cl.

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

The InChIKey is TVBYZAJBLSHGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S2.ClH/c1-5-26(6-2)11-12-27(24-25-22-16(4)15(3)7-9-20(22)33-24)23(29)21-14-17-13-18(28(30)31)8-10-19(17)32-21;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H.

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

N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 519.09 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44926775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).