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

C26H13BrCl2N2O2S — CID 3961481

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

N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 3961481) has the molecular formula C26H13BrCl2N2O2S and a molecular weight of 568.28 g/mol. Its IUPAC name is N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
• PubChem CID: 3961481
• Molecular Formula: C26H13BrCl2N2O2S
• Molecular Weight: 568.28 g/mol
• Exact Mass: 565.93
• IUPAC Name: N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1sc2cc(Cl)ccc2c1Cl
• InChI: InChI=1S/C26H13BrCl2N2O2S/c27-19-6-2-3-15-16(19)4-1-5-17(15)26-31-20-12-14(8-10-21(20)33-26)30-25(32)24-23(29)18-9-7-13(28)11-22(18)34-24/h1-12H,(H,30,32)
• InChIKey: LRULHQNSFZIWMJ-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.28
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 3961481) is N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide is O=C(Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1)c1sc2cc(Cl)ccc2c1Cl.

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

The InChIKey is LRULHQNSFZIWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13BrCl2N2O2S/c27-19-6-2-3-15-16(19)4-1-5-17(15)26-31-20-12-14(8-10-21(20)33-26)30-25(32)24-23(29)18-9-7-13(28)11-22(18)34-24/h1-12H,(H,30,32).

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

N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 568.28 g/mol, XLogP of 9.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3961481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).