N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide

C22H13BrN2O4S — CID 4897662

IUPACN-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13BrN2O4S/c23-15-10-8-13(9-11-15)19-20(26)17-6-1-2-7-18(17)30-22(19)24-21(27)14-4-3-5-16(12-14)25(28)29/h1-12H,(H,24,27)
InChIKeySVLUFQKKOCYBOJ-UHFFFAOYSA-N
MW481.33 g/mol
LogP5.85
Rot. Bonds4

About N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide

N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide (PubChem CID 4897662) has the molecular formula C22H13BrN2O4S and a molecular weight of 481.33 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide
PubChem CID4897662
Molecular FormulaC22H13BrN2O4S
Molecular Weight481.33 g/mol
Exact Mass479.98
IUPAC NameN-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide
SMILESO=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13BrN2O4S/c23-15-10-8-13(9-11-15)19-20(26)17-6-1-2-7-18(17)30-22(19)24-21(27)14-4-3-5-16(12-14)25(28)29/h1-12H,(H,24,27)
InChIKeySVLUFQKKOCYBOJ-UHFFFAOYSA-N
XLogP5.85
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.33
LogP ≤ 55.85
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-naphthalen-1-yl-4-oxothiochromen-2-yl)-3-nitrobenzamide
CID 4902432
N-[3-(4-fluorophenyl)-4-oxothiochromen-2-yl]-4-nitrobenzamide
CID 4871186
N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3,4-dimethoxybenzamide
CID 4973579
ethyl 5-bromo-2-[(3-nitrobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2829818
N-[(4-bromophenyl)-[(3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 3290841
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide
CID 16957094
4-bromo-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 7350323
4-bromo-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6067087
N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide
CID 4870359
N-(3-methylthiophen-2-yl)-3-nitrobenzamide
CID 19689915

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide (CID 4897662) is N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide is O=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide?
The InChIKey is SVLUFQKKOCYBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2O4S/c23-15-10-8-13(9-11-15)19-20(26)17-6-1-2-7-18(17)30-22(19)24-21(27)14-4-3-5-16(12-14)25(28)29/h1-12H,(H,24,27).
What are the key properties of N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide?
N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide has a molecular weight of 481.33 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 4897662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).