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

C24H16Cl2N2O2S — CID 4009990

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

3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 4009990) has the molecular formula C24H16Cl2N2O2S and a molecular weight of 467.38 g/mol. Its IUPAC name is 3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 4009990
• Molecular Formula: C24H16Cl2N2O2S
• Molecular Weight: 467.38 g/mol
• Exact Mass: 466.03
• IUPAC Name: 3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• SMILES: CCc1ccc2oc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nc2c1
• InChI: InChI=1S/C24H16Cl2N2O2S/c1-2-13-6-9-19-18(10-13)28-24(30-19)14-4-3-5-16(11-14)27-23(29)22-21(26)17-8-7-15(25)12-20(17)31-22/h3-12H,2H2,1H3,(H,27,29)
• InChIKey: AVPMWHCUQOPZQM-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.38
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 4009990) is 3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is CCc1ccc2oc(-c3cccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3)nc2c1.

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

The InChIKey is AVPMWHCUQOPZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O2S/c1-2-13-6-9-19-18(10-13)28-24(30-19)14-4-3-5-16(11-14)27-23(29)22-21(26)17-8-7-15(25)12-20(17)31-22/h3-12H,2H2,1H3,(H,27,29).

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

3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 467.38 g/mol, XLogP of 7.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4009990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).