3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide

C24H24ClN3O2S2 — CID 29138423

About 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 29138423) has the molecular formula C24H24ClN3O2S2 and a molecular weight of 486.06 g/mol. Its IUPAC name is 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 29138423
• Molecular Formula: C24H24ClN3O2S2
• Molecular Weight: 486.06 g/mol
• Exact Mass: 485.10
• IUPAC Name: 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3sc4ccccc4c3Cl)nc12
• InChI: InChI=1S/C24H24ClN3O2S2/c1-15-7-8-16(2)21-20(15)26-24(32-21)28(10-9-27-11-13-30-14-12-27)23(29)22-19(25)17-5-3-4-6-18(17)31-22/h3-8H,9-14H2,1-2H3
• InChIKey: OUUGERNIWSNTFW-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.06
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide (CID 29138423) is 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide is Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3sc4ccccc4c3Cl)nc12.

What is the InChIKey of 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide?

The InChIKey is OUUGERNIWSNTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S2/c1-15-7-8-16(2)21-20(15)26-24(32-21)28(10-9-27-11-13-30-14-12-27)23(29)22-19(25)17-5-3-4-6-18(17)31-22/h3-8H,9-14H2,1-2H3.

What are the key properties of 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide?

3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 486.06 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 29138423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).