N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide

C23H16N2O6S — CID 22782200

IUPACN-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(SCc2cc3ccc(O)cc3oc2=O)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H16N2O6S/c26-19-7-4-14-10-16(23(28)31-21(14)12-19)13-32-20-8-5-17(6-9-20)24-22(27)15-2-1-3-18(11-15)25(29)30/h1-12,26H,13H2,(H,24,27)
InChIKeyHTRIVJJIVHMPFG-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.95
Rot. Bonds6

About N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide

N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide (PubChem CID 22782200) has the molecular formula C23H16N2O6S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
PubChem CID22782200
Molecular FormulaC23H16N2O6S
Molecular Weight448.46 g/mol
Exact Mass448.07
IUPAC NameN-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(SCc2cc3ccc(O)cc3oc2=O)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H16N2O6S/c26-19-7-4-14-10-16(23(28)31-21(14)12-19)13-32-20-8-5-17(6-9-20)24-22(27)15-2-1-3-18(11-15)25(29)30/h1-12,26H,13H2,(H,24,27)
InChIKeyHTRIVJJIVHMPFG-UHFFFAOYSA-N
XLogP4.95
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide (CID 22782200) is N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide is O=C(Nc1ccc(SCc2cc3ccc(O)cc3oc2=O)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide?
The InChIKey is HTRIVJJIVHMPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6S/c26-19-7-4-14-10-16(23(28)31-21(14)12-19)13-32-20-8-5-17(6-9-20)24-22(27)15-2-1-3-18(11-15)25(29)30/h1-12,26H,13H2,(H,24,27).
What are the key properties of N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide?
N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide has a molecular weight of 448.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-hydroxy-2-oxochromen-3-yl)methylsulfanyl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 22782200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).