N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide

C26H16N2O4S — CID 4902432

IUPACN-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1sc2ccccc2c(=O)c1-c1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H16N2O4S/c29-24-21-12-3-4-14-22(21)33-26(27-25(30)17-9-5-10-18(15-17)28(31)32)23(24)20-13-6-8-16-7-1-2-11-19(16)20/h1-15H,(H,27,30)
InChIKeyWQYDQWXISXMQNA-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.24
Rot. Bonds4

About N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide

N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide (PubChem CID 4902432) has the molecular formula C26H16N2O4S and a molecular weight of 452.49 g/mol. Its IUPAC name is N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide
PubChem CID4902432
Molecular FormulaC26H16N2O4S
Molecular Weight452.49 g/mol
Exact Mass452.08
IUPAC NameN-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1sc2ccccc2c(=O)c1-c1cccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H16N2O4S/c29-24-21-12-3-4-14-22(21)33-26(27-25(30)17-9-5-10-18(15-17)28(31)32)23(24)20-13-6-8-16-7-1-2-11-19(16)20/h1-15H,(H,27,30)
InChIKeyWQYDQWXISXMQNA-UHFFFAOYSA-N
XLogP6.24
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide
CID 4897662
N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide
CID 4871186
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 99148440
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide
CID 17110390
N-(3-methylthiophen-2-yl)-3-nitrobenzamide
CID 19689915
3-nitro-N-(4-oxo-1H-cinnolin-3-yl)benzamide
CID 3937825
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N,4,5-trimethyl-2-[(3-nitrobenzoyl)amino]thiophene-3-carboxamide
CID 7520874
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
N-benzyl-3-nitro(11C)benzamide
CID 71606846

Frequently Asked Questions

What is the IUPAC name of N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide (CID 4902432) is N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide is O=C(Nc1sc2ccccc2c(=O)c1-c1cccc2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide?
The InChIKey is WQYDQWXISXMQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O4S/c29-24-21-12-3-4-14-22(21)33-26(27-25(30)17-9-5-10-18(15-17)28(31)32)23(24)20-13-6-8-16-7-1-2-11-19(16)20/h1-15H,(H,27,30).
What are the key properties of N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide?
N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide has a molecular weight of 452.49 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 4902432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).