N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide

C18H21N3O4S — CID 55650196

IUPACN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide
SMILESCc1ccc2cc(C(=O)NNC(=O)CC3CCS(=O)(=O)C3)c(C)nc2c1
InChIInChI=1S/C18H21N3O4S/c1-11-3-4-14-9-15(12(2)19-16(14)7-11)18(23)21-20-17(22)8-13-5-6-26(24,25)10-13/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyPMCRPRAGALOCNZ-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.44
Rot. Bonds3

About N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide

N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide (PubChem CID 55650196) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide
PubChem CID55650196
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide
SMILESCc1ccc2cc(C(=O)NNC(=O)CC3CCS(=O)(=O)C3)c(C)nc2c1
InChIInChI=1S/C18H21N3O4S/c1-11-3-4-14-9-15(12(2)19-16(14)7-11)18(23)21-20-17(22)8-13-5-6-26(24,25)10-13/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyPMCRPRAGALOCNZ-UHFFFAOYSA-N
XLogP1.44
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(1,1-dioxothiolan-3-yl)acetohydrazide
CID 55395780
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8867893
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbohydrazide
CID 8939553
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide
CID 55822290
2-benzoyl-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938591
2-benzoyl-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938593
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methoxy-4-methylsulfanylbenzohydrazide
CID 8938735
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 7223056
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 8940181

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide?
The IUPAC name of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide (CID 55650196) is N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide.
What is the SMILES notation for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide?
The canonical SMILES for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide is Cc1ccc2cc(C(=O)NNC(=O)CC3CCS(=O)(=O)C3)c(C)nc2c1.
What is the InChIKey of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide?
The InChIKey is PMCRPRAGALOCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11-3-4-14-9-15(12(2)19-16(14)7-11)18(23)21-20-17(22)8-13-5-6-26(24,25)10-13/h3-4,7,9,13H,5-6,8,10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide?
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide has a molecular weight of 375.45 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,7-dimethylquinoline-3-carbohydrazide is sourced from PubChem (CID 55650196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).