3,6-dichloro-N-[3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]-1-benzothiophene-2-carboxamide

C24H13Cl2N5O5S — CID 45020980

About 3,6-dichloro-N-[3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 45020980) has the molecular formula C24H13Cl2N5O5S and a molecular weight of 554.37 g/mol. Its IUPAC name is 3,6-dichloro-N-[3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 45020980
• Molecular Formula: C24H13Cl2N5O5S
• Molecular Weight: 554.37 g/mol
• Exact Mass: 553.00
• IUPAC Name: 3,6-dichloro-N-[3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1
• InChI: InChI=1S/C24H13Cl2N5O5S/c25-14-6-9-17-18(11-14)37-20(19(17)26)22(33)27-15-3-1-2-13(10-15)21(32)28-24-30-29-23(36-24)12-4-7-16(8-5-12)31(34)35/h1-11H,(H,27,33)(H,28,30,32)
• InChIKey: PVPUOUGIAXXWSO-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 140.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.37
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3,6-dichloro-N-[3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]-1-benzothiophene-2-carboxamide (CID 45020980) is 3,6-dichloro-N-[3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 3,6-dichloro-N-[3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1.

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

The InChIKey is PVPUOUGIAXXWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2N5O5S/c25-14-6-9-17-18(11-14)37-20(19(17)26)22(33)27-15-3-1-2-13(10-15)21(32)28-24-30-29-23(36-24)12-4-7-16(8-5-12)31(34)35/h1-11H,(H,27,33)(H,28,30,32).

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

3,6-dichloro-N-[3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 554.37 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[3-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]carbamoyl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 45020980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).