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

IUPACN-(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
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=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)
InChIKeyNRRXTDQVSJCDNX-UHFFFAOYSA-N
MW552.97 g/mol
LogP5.78
Rot. Bonds4

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 NameN-(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 CID90097713
Molecular FormulaC27H18ClFN2O6S
Molecular Weight552.97 g/mol
Exact Mass552.06
IUPAC NameN-(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
SMILESCC(C)c1ccc2c(c1)OC1(O)c3cccc([N+](=O)[O-])c3C(=O)C21NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=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)
InChIKeyNRRXTDQVSJCDNX-UHFFFAOYSA-N
XLogP5.78
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 55.78
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-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).