3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide

C25H18ClN3O4S — CID 17018373

About 3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 17018373) has the molecular formula C25H18ClN3O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is 3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 17018373
• Molecular Formula: C25H18ClN3O4S
• Molecular Weight: 491.96 g/mol
• Exact Mass: 491.07
• IUPAC Name: 3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)c1ccc2oc(-c3cccc(NC(=O)c4sc5c([N+](=O)[O-])cccc5c4Cl)c3)nc2c1
• InChI: InChI=1S/C25H18ClN3O4S/c1-13(2)14-9-10-20-18(12-14)28-25(33-20)15-5-3-6-16(11-15)27-24(30)23-21(26)17-7-4-8-19(29(31)32)22(17)34-23/h3-13H,1-2H3,(H,27,30)
• InChIKey: MZYGQOXVHHJAHU-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 98.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.96
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 17018373) is 3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is CC(C)c1ccc2oc(-c3cccc(NC(=O)c4sc5c([N+](=O)[O-])cccc5c4Cl)c3)nc2c1.

What is the InChIKey of 3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is MZYGQOXVHHJAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4S/c1-13(2)14-9-10-20-18(12-14)28-25(33-20)15-5-3-6-16(11-15)27-24(30)23-21(26)17-7-4-8-19(29(31)32)22(17)34-23/h3-13H,1-2H3,(H,27,30).

What are the key properties of 3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 491.96 g/mol, XLogP of 7.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-7-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17018373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).