N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide

C22H16N4O4S — CID 3656403

IUPACN-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide
SMILESO=C(Nn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C22H16N4O4S/c27-20(16-8-2-1-3-9-16)24-25-21(28)18-11-4-5-12-19(18)23-22(25)31-14-15-7-6-10-17(13-15)26(29)30/h1-13H,14H2,(H,24,27)
InChIKeyJXLUURJTLOFYNX-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.98
Rot. Bonds6

About N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide

N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide (PubChem CID 3656403) has the molecular formula C22H16N4O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide
PubChem CID3656403
Molecular FormulaC22H16N4O4S
Molecular Weight432.46 g/mol
Exact Mass432.09
IUPAC NameN-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide
SMILESO=C(Nn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C22H16N4O4S/c27-20(16-8-2-1-3-9-16)24-25-21(28)18-11-4-5-12-19(18)23-22(25)31-14-15-7-6-10-17(13-15)26(29)30/h1-13H,14H2,(H,24,27)
InChIKeyJXLUURJTLOFYNX-UHFFFAOYSA-N
XLogP3.98
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
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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Related Compounds

N-[2-[(3-fluorophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]-4-methoxybenzamide
CID 3574138
3-(4-chlorophenyl)-2-[(3-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 5003754
N-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 23823008
3-benzyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360968
2-[(3-nitrophenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 3432805
2-[(3-nitrophenyl)methylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41176704
N-[(3-nitrophenyl)methyl]-N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]methanesulfonamide
CID 46370248
N-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]-4-fluorobenzamide
CID 3580564
N-benzyl-N-methyl-2-[(3-nitrophenyl)methylsulfanyl]-4-oxo-3-phenylquinazoline-7-carboxamide
CID 23793759
methyl 3-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoate
CID 7876216
4-methoxy-N-[4-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylquinazolin-3-yl]benzamide
CID 2202378
N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide
CID 2094457

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide?
The IUPAC name of N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide (CID 3656403) is N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide.
What is the SMILES notation for N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide?
The canonical SMILES for N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide is O=C(Nn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)c1ccccc1.
What is the InChIKey of N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide?
The InChIKey is JXLUURJTLOFYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4S/c27-20(16-8-2-1-3-9-16)24-25-21(28)18-11-4-5-12-19(18)23-22(25)31-14-15-7-6-10-17(13-15)26(29)30/h1-13H,14H2,(H,24,27).
What are the key properties of N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide?
N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide has a molecular weight of 432.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-nitrophenyl)methylsulfanyl]-4-oxoquinazolin-3-yl]benzamide is sourced from PubChem (CID 3656403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).