3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide

C23H12Cl4N2O2S — CID 3694832

About 3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 3694832) has the molecular formula C23H12Cl4N2O2S and a molecular weight of 522.24 g/mol. Its IUPAC name is 3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 3694832
• Molecular Formula: C23H12Cl4N2O2S
• Molecular Weight: 522.24 g/mol
• Exact Mass: 519.94
• IUPAC Name: 3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cccc1-c1nc2cc(Cl)cc(Cl)c2o1
• InChI: InChI=1S/C23H12Cl4N2O2S/c1-10-13(23-29-17-8-12(25)7-15(26)20(17)31-23)3-2-4-16(10)28-22(30)21-19(27)14-6-5-11(24)9-18(14)32-21/h2-9H,1H3,(H,28,30)
• InChIKey: YOVHYVNXGLJYLA-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.24
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide (CID 3694832) is 3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide is Cc1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cccc1-c1nc2cc(Cl)cc(Cl)c2o1.

What is the InChIKey of 3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is YOVHYVNXGLJYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl4N2O2S/c1-10-13(23-29-17-8-12(25)7-15(26)20(17)31-23)3-2-4-16(10)28-22(30)21-19(27)14-6-5-11(24)9-18(14)32-21/h2-9H,1H3,(H,28,30).

What are the key properties of 3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide?

3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 522.24 g/mol, XLogP of 8.88, 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-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3694832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).