N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide

C23H18N2O6S — CID 86716975

IUPACN-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C23H18N2O6S/c1-12(2)13-7-8-16-17(11-13)31-23(28)15-6-4-3-5-14(15)20(26)22(16,23)24-21(27)18-9-10-19(32-18)25(29)30/h3-12,28H,1-2H3,(H,24,27)
InChIKeyVUOIPDQWZSIKDC-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.84
Rot. Bonds4

About N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide

N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 86716975) has the molecular formula C23H18N2O6S and a molecular weight of 450.47 g/mol. Its IUPAC name is N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide
PubChem CID86716975
Molecular FormulaC23H18N2O6S
Molecular Weight450.47 g/mol
Exact Mass450.09
IUPAC NameN-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide
SMILESCC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C23H18N2O6S/c1-12(2)13-7-8-16-17(11-13)31-23(28)15-6-4-3-5-14(15)20(26)22(16,23)24-21(27)18-9-10-19(32-18)25(29)30/h3-12,28H,1-2H3,(H,24,27)
InChIKeyVUOIPDQWZSIKDC-UHFFFAOYSA-N
XLogP3.84
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide (CID 86716975) is N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide is CC(C)c1ccc2c(c1)OC1(O)c3ccccc3C(=O)C21NC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide?
The InChIKey is VUOIPDQWZSIKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6S/c1-12(2)13-7-8-16-17(11-13)31-23(28)15-6-4-3-5-14(15)20(26)22(16,23)24-21(27)18-9-10-19(32-18)25(29)30/h3-12,28H,1-2H3,(H,24,27).
What are the key properties of N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide?
N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 450.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 86716975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).