N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C27H18ClFN2O6S — CID 90097713

About N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 90097713) has the molecular formula C27H18ClFN2O6S and a molecular weight of 552.97 g/mol. Its IUPAC name is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
• PubChem CID: 90097713
• Molecular Formula: C27H18ClFN2O6S
• Molecular Weight: 552.97 g/mol
• Exact Mass: 552.06
• IUPAC Name: N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
• SMILES: CC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)c1sc2cc(F)ccc2c1Cl
• InChI: InChI=1S/C27H18ClFN2O6S/c1-12(2)13-6-9-16-19(10-13)37-27(34)17-4-3-5-18(31(35)36)21(17)24(32)26(16,27)30-25(33)23-22(28)15-8-7-14(29)11-20(15)38-23/h3-12,34H,1-2H3,(H,30,33)
• InChIKey: NRRXTDQVSJCDNX-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 118.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.97
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 90097713) is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is CC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)c1sc2cc(F)ccc2c1Cl.

What is the InChIKey of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?

The InChIKey is NRRXTDQVSJCDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN2O6S/c1-12(2)13-6-9-16-19(10-13)37-27(34)17-4-3-5-18(31(35)36)21(17)24(32)26(16,27)30-25(33)23-22(28)15-8-7-14(29)11-20(15)38-23/h3-12,34H,1-2H3,(H,30,33).

What are the key properties of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?

N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 552.97 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90097713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).