3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide

C24H26ClN3O3S2 — CID 41346627

About 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 41346627) has the molecular formula C24H26ClN3O3S2 and a molecular weight of 504.08 g/mol. Its IUPAC name is 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
• PubChem CID: 41346627
• Molecular Formula: C24H26ClN3O3S2
• Molecular Weight: 504.08 g/mol
• Exact Mass: 503.11
• IUPAC Name: 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
• SMILES: CCN(CC)CCN(C(=O)c1sc2ccccc2c1Cl)c1nc2c(OC)ccc(OC)c2s1
• InChI: InChI=1S/C24H26ClN3O3S2/c1-5-27(6-2)13-14-28(23(29)22-19(25)15-9-7-8-10-18(15)32-22)24-26-20-16(30-3)11-12-17(31-4)21(20)33-24/h7-12H,5-6,13-14H2,1-4H3
• InChIKey: ZWWGCVWTKOHXCO-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.08
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide (CID 41346627) is 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide is CCN(CC)CCN(C(=O)c1sc2ccccc2c1Cl)c1nc2c(OC)ccc(OC)c2s1.

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

The InChIKey is ZWWGCVWTKOHXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S2/c1-5-27(6-2)13-14-28(23(29)22-19(25)15-9-7-8-10-18(15)32-22)24-26-20-16(30-3)11-12-17(31-4)21(20)33-24/h7-12H,5-6,13-14H2,1-4H3.

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

3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 504.08 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41346627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).