N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide

C25H22N4O3S — CID 16531890

IUPACN'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
SMILESCc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C25H22N4O3S/c1-16-12-13-19(14-17(16)2)29-24(32)20-10-6-7-11-21(20)26-25(29)33-15-22(30)27-28-23(31)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyKFCTVOKJHRVEBJ-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.56
Rot. Bonds5

About N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide

N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide (PubChem CID 16531890) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
PubChem CID16531890
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC NameN'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
SMILESCc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C25H22N4O3S/c1-16-12-13-19(14-17(16)2)29-24(32)20-10-6-7-11-21(20)26-25(29)33-15-22(30)27-28-23(31)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyKFCTVOKJHRVEBJ-UHFFFAOYSA-N
XLogP3.56
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2693493
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-iodophenyl)acetamide
CID 16532001
3-[[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-ethylbenzamide
CID 27904652
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2693503
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide
CID 3588965
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(9,10-dioxoanthracen-2-yl)acetamide
CID 16532042
N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23825834
N-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2468053
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16531900
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 41326740

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide?
The IUPAC name of N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide (CID 16531890) is N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide.
What is the SMILES notation for N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide?
The canonical SMILES for N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide is Cc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide?
The InChIKey is KFCTVOKJHRVEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-16-12-13-19(14-17(16)2)29-24(32)20-10-6-7-11-21(20)26-25(29)33-15-22(30)27-28-23(31)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide?
N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide has a molecular weight of 458.54 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide is sourced from PubChem (CID 16531890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).