3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide

C22H20ClN3O3S2 — CID 41344103

About 3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 41344103) has the molecular formula C22H20ClN3O3S2 and a molecular weight of 474.01 g/mol. Its IUPAC name is 3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 41344103
• Molecular Formula: C22H20ClN3O3S2
• Molecular Weight: 474.01 g/mol
• Exact Mass: 473.06
• IUPAC Name: 3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide
• SMILES: CN(C)CCN(C(=O)c1sc2ccccc2c1Cl)c1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C22H20ClN3O3S2/c1-25(2)7-8-26(21(27)20-19(23)13-5-3-4-6-17(13)30-20)22-24-14-11-15-16(12-18(14)31-22)29-10-9-28-15/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: DEFZVOXZUUPRSC-UHFFFAOYSA-N
• XLogP: 5.14
• 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	474.01
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide (CID 41344103) is 3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide is CN(C)CCN(C(=O)c1sc2ccccc2c1Cl)c1nc2cc3c(cc2s1)OCCO3.

What is the InChIKey of 3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide?

The InChIKey is DEFZVOXZUUPRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S2/c1-25(2)7-8-26(21(27)20-19(23)13-5-3-4-6-17(13)30-20)22-24-14-11-15-16(12-18(14)31-22)29-10-9-28-15/h3-6,11-12H,7-10H2,1-2H3.

What are the key properties of 3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41344103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).