3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide

C24H17ClN2O2S2 — CID 4514238

About 3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 4514238) has the molecular formula C24H17ClN2O2S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 4514238
• Molecular Formula: C24H17ClN2O2S2
• Molecular Weight: 465.00 g/mol
• Exact Mass: 464.04
• IUPAC Name: 3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc2c(Cl)c(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)sc2c1
• InChI: InChI=1S/C24H17ClN2O2S2/c1-13-3-10-18-20(11-13)31-24(27-18)14-4-6-15(7-5-14)26-23(28)22-21(25)17-9-8-16(29-2)12-19(17)30-22/h3-12H,1-2H3,(H,26,28)
• InChIKey: NFYKVOIQBVJGSF-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.00
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 4514238) is 3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is COc1ccc2c(Cl)c(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)sc2c1.

What is the InChIKey of 3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is NFYKVOIQBVJGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O2S2/c1-13-3-10-18-20(11-13)31-24(27-18)14-4-6-15(7-5-14)26-23(28)22-21(25)17-9-8-16(29-2)12-19(17)30-22/h3-12H,1-2H3,(H,26,28).

What are the key properties of 3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 465.00 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4514238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).