N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide

C23H24Cl2N4O4S — CID 16542483

IUPACN'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide
SMILESCC(C)CCn1c(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H24Cl2N4O4S/c1-14(2)9-10-29-22(32)18-8-5-16(25)11-19(18)26-23(29)34-13-21(31)28-27-20(30)12-33-17-6-3-15(24)4-7-17/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyAKJSFKKWBUDPFW-UHFFFAOYSA-N
MW523.44 g/mol
LogP4.07
Rot. Bonds9

About N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide

N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide (PubChem CID 16542483) has the molecular formula C23H24Cl2N4O4S and a molecular weight of 523.44 g/mol. Its IUPAC name is N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide.

Molecular Properties

Compound NameN'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide
PubChem CID16542483
Molecular FormulaC23H24Cl2N4O4S
Molecular Weight523.44 g/mol
Exact Mass522.09
IUPAC NameN'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide
SMILESCC(C)CCn1c(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H24Cl2N4O4S/c1-14(2)9-10-29-22(32)18-8-5-16(25)11-19(18)26-23(29)34-13-21(31)28-27-20(30)12-33-17-6-3-15(24)4-7-17/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyAKJSFKKWBUDPFW-UHFFFAOYSA-N
XLogP4.07
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide with MolForge

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Related Compounds

2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)acetamide
CID 5149583
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2645284
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 42971675
N-benzyl-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2431044
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 27973600
ethyl 4-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]butanoate
CID 55322443
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 29337574
3-[[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 34657550
2-(4-chlorophenoxy)-N'-[2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]acetohydrazide
CID 16544632
methyl 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2574962
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98407008

Frequently Asked Questions

What is the IUPAC name of N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide?
The IUPAC name of N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide (CID 16542483) is N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide.
What is the SMILES notation for N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide?
The canonical SMILES for N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide is CC(C)CCn1c(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide?
The InChIKey is AKJSFKKWBUDPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O4S/c1-14(2)9-10-29-22(32)18-8-5-16(25)11-19(18)26-23(29)34-13-21(31)28-27-20(30)12-33-17-6-3-15(24)4-7-17/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide?
N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide has a molecular weight of 523.44 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-2-(4-chlorophenoxy)acetohydrazide is sourced from PubChem (CID 16542483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).