3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide

C23H13Cl3N2O2S — CID 3897060

About 3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 3897060) has the molecular formula C23H13Cl3N2O2S and a molecular weight of 487.80 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 3897060
• Molecular Formula: C23H13Cl3N2O2S
• Molecular Weight: 487.80 g/mol
• Exact Mass: 485.98
• IUPAC Name: 3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)oc2c1
• InChI: InChI=1S/C23H13Cl3N2O2S/c1-11-2-7-16-18(8-11)30-23(28-16)12-3-6-15(25)17(9-12)27-22(29)21-20(26)14-5-4-13(24)10-19(14)31-21/h2-10H,1H3,(H,27,29)
• InChIKey: JSYZNFIDRSNCBO-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.80
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 3897060) is 3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)oc2c1.

What is the InChIKey of 3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is JSYZNFIDRSNCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl3N2O2S/c1-11-2-7-16-18(8-11)30-23(28-16)12-3-6-15(25)17(9-12)27-22(29)21-20(26)14-5-4-13(24)10-19(14)31-21/h2-10H,1H3,(H,27,29).

What are the key properties of 3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 487.80 g/mol, XLogP of 8.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3897060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).