3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide

C23H24ClN3OS2 — CID 43965432

About 3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 43965432) has the molecular formula C23H24ClN3OS2 and a molecular weight of 458.05 g/mol. Its IUPAC name is 3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
• PubChem CID: 43965432
• Molecular Formula: C23H24ClN3OS2
• Molecular Weight: 458.05 g/mol
• Exact Mass: 457.10
• IUPAC Name: 3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
• SMILES: Cc1cc2nc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)sc2cc1C
• InChI: InChI=1S/C23H24ClN3OS2/c1-14-12-17-19(13-15(14)2)30-23(25-17)27(11-7-10-26(3)4)22(28)21-20(24)16-8-5-6-9-18(16)29-21/h5-6,8-9,12-13H,7,10-11H2,1-4H3
• InChIKey: PDYXOLXZEVYLQO-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.05
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide (CID 43965432) is 3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide is Cc1cc2nc(N(CCCN(C)C)C(=O)c3sc4ccccc4c3Cl)sc2cc1C.

What is the InChIKey of 3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?

The InChIKey is PDYXOLXZEVYLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3OS2/c1-14-12-17-19(13-15(14)2)30-23(25-17)27(11-7-10-26(3)4)22(28)21-20(24)16-8-5-6-9-18(16)29-21/h5-6,8-9,12-13H,7,10-11H2,1-4H3.

What are the key properties of 3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?

3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 458.05 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43965432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).