3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride

C23H25Cl2N3O3S2 — CID 44931384

About 3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride

3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 44931384) has the molecular formula C23H25Cl2N3O3S2 and a molecular weight of 526.51 g/mol. Its IUPAC name is 3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
• PubChem CID: 44931384
• Molecular Formula: C23H25Cl2N3O3S2
• Molecular Weight: 526.51 g/mol
• Exact Mass: 525.07
• IUPAC Name: 3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
• SMILES: COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)nc12.Cl
• InChI: InChI=1S/C23H24ClN3O3S2.ClH/c1-26(2)12-7-13-27(22(28)21-18(24)14-8-5-6-9-17(14)31-21)23-25-19-15(29-3)10-11-16(30-4)20(19)32-23;/h5-6,8-11H,7,12-13H2,1-4H3;1H
• InChIKey: BWBBKVUEORNLOT-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride?

The IUPAC name of 3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride (CID 44931384) is 3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride.

What is the SMILES notation for 3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride?

The canonical SMILES for 3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)nc12.Cl.

What is the InChIKey of 3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride?

The InChIKey is BWBBKVUEORNLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S2.ClH/c1-26(2)12-7-13-27(22(28)21-18(24)14-8-5-6-9-17(14)31-21)23-25-19-15(29-3)10-11-16(30-4)20(19)32-23;/h5-6,8-11H,7,12-13H2,1-4H3;1H.

What are the key properties of 3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride?

3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 526.51 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44931384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).