N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide

C24H19N5O5S — CID 3588965

IUPACN'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide
SMILESCc1cccc(-n2c(SCC(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H19N5O5S/c1-15-5-4-6-18(13-15)28-23(32)19-7-2-3-8-20(19)25-24(28)35-14-21(30)26-27-22(31)16-9-11-17(12-10-16)29(33)34/h2-13H,14H2,1H3,(H,26,30)(H,27,31)
InChIKeyOWZLYGJIHOLNQW-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.16
Rot. Bonds6

About N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide

N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide (PubChem CID 3588965) has the molecular formula C24H19N5O5S and a molecular weight of 489.51 g/mol. Its IUPAC name is N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide
PubChem CID3588965
Molecular FormulaC24H19N5O5S
Molecular Weight489.51 g/mol
Exact Mass489.11
IUPAC NameN'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide
SMILESCc1cccc(-n2c(SCC(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1
InChIInChI=1S/C24H19N5O5S/c1-15-5-4-6-18(13-15)28-23(32)19-7-2-3-8-20(19)25-24(28)35-14-21(30)26-27-22(31)16-9-11-17(12-10-16)29(33)34/h2-13H,14H2,1H3,(H,26,30)(H,27,31)
InChIKeyOWZLYGJIHOLNQW-UHFFFAOYSA-N
XLogP3.16
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 16531890
N-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-3-nitrobenzamide
CID 2094457
4-fluoro-N'-[2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 2433644
N-butyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2537093
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2385692
4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide
CID 172877530
N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23879602
2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 16958987
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 41408572
N-(3-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1273453
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide (CID 3588965) is N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide is Cc1cccc(-n2c(SCC(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1.
What is the InChIKey of N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide?
The InChIKey is OWZLYGJIHOLNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O5S/c1-15-5-4-6-18(13-15)28-23(32)19-7-2-3-8-20(19)25-24(28)35-14-21(30)26-27-22(31)16-9-11-17(12-10-16)29(33)34/h2-13H,14H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide?
N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide has a molecular weight of 489.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 3588965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).