N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride

C22H23ClN4O4S2 — CID 44930877

About N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 44930877) has the molecular formula C22H23ClN4O4S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
• PubChem CID: 44930877
• Molecular Formula: C22H23ClN4O4S2
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.08
• IUPAC Name: N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
• SMILES: COc1ccc2sc(N(CCCN(C)C)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc2c1.Cl
• InChI: InChI=1S/C22H22N4O4S2.ClH/c1-24(2)9-4-10-25(22-23-17-13-16(30-3)6-8-19(17)32-22)21(27)20-12-14-11-15(26(28)29)5-7-18(14)31-20;/h5-8,11-13H,4,9-10H2,1-3H3;1H
• InChIKey: UHRRHQPDRIPNTN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 88.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
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 N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride (CID 44930877) is N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride is COc1ccc2sc(N(CCCN(C)C)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc2c1.Cl.

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

The InChIKey is UHRRHQPDRIPNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2.ClH/c1-24(2)9-4-10-25(22-23-17-13-16(30-3)6-8-19(17)32-22)21(27)20-12-14-11-15(26(28)29)5-7-18(14)31-20;/h5-8,11-13H,4,9-10H2,1-3H3;1H.

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

N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 507.04 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44930877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).