3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride

C21H19Cl2N3O3S2 — CID 44924054

About 3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride

3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 44924054) has the molecular formula C21H19Cl2N3O3S2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride
• PubChem CID: 44924054
• Molecular Formula: C21H19Cl2N3O3S2
• Molecular Weight: 496.44 g/mol
• Exact Mass: 495.02
• IUPAC Name: 3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride
• SMILES: CN(C)CCN(C(=O)c1sc2ccccc2c1Cl)c1nc2cc3c(cc2s1)OCO3.Cl
• InChI: InChI=1S/C21H18ClN3O3S2.ClH/c1-24(2)7-8-25(20(26)19-18(22)12-5-3-4-6-16(12)29-19)21-23-13-9-14-15(28-11-27-14)10-17(13)30-21;/h3-6,9-10H,7-8,11H2,1-2H3;1H
• InChIKey: ZJSYUSRHRLWYAY-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride?

The IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride (CID 44924054) is 3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride.

What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride?

The canonical SMILES for 3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride is CN(C)CCN(C(=O)c1sc2ccccc2c1Cl)c1nc2cc3c(cc2s1)OCO3.Cl.

What is the InChIKey of 3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride?

The InChIKey is ZJSYUSRHRLWYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S2.ClH/c1-24(2)7-8-25(20(26)19-18(22)12-5-3-4-6-16(12)29-19)21-23-13-9-14-15(28-11-27-14)10-17(13)30-21;/h3-6,9-10H,7-8,11H2,1-2H3;1H.

What are the key properties of 3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride?

3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 496.44 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44924054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).