3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide

C23H13Cl3N2O2S — CID 54858521

About 3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 54858521) has the molecular formula C23H13Cl3N2O2S and a molecular weight of 487.80 g/mol. Its IUPAC name is 3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 54858521
• Molecular Formula: C23H13Cl3N2O2S
• Molecular Weight: 487.80 g/mol
• Exact Mass: 485.98
• IUPAC Name: 3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1)c1sc2cc(Cl)ccc2c1Cl
• InChI: InChI=1S/C23H13Cl3N2O2S/c24-13-4-8-18-17(10-13)28-20(30-18)9-12-1-5-15(6-2-12)27-23(29)22-21(26)16-7-3-14(25)11-19(16)31-22/h1-8,10-11H,9H2,(H,27,29)
• InChIKey: RVSFLYBXKRYFIK-UHFFFAOYSA-N
• XLogP: 7.85
• 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	487.80
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide (CID 54858521) is 3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1)c1sc2cc(Cl)ccc2c1Cl.

What is the InChIKey of 3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is RVSFLYBXKRYFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl3N2O2S/c24-13-4-8-18-17(10-13)28-20(30-18)9-12-1-5-15(6-2-12)27-23(29)22-21(26)16-7-3-14(25)11-19(16)31-22/h1-8,10-11H,9H2,(H,27,29).

What are the key properties of 3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide?

3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 487.80 g/mol, XLogP of 7.85, 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-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 54858521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).