N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide

C22H21N3O4S — CID 3208297

IUPACN'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)NNC(=O)c1cccc(C)c1)OCO3
InChIInChI=1S/C22H21N3O4S/c1-3-14-8-16-9-18-19(29-12-28-18)10-17(16)23-22(14)30-11-20(26)24-25-21(27)15-6-4-5-13(2)7-15/h4-10H,3,11-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyXCXQTKUMXTYEBP-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.39
Rot. Bonds5

About N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide

N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide (PubChem CID 3208297) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide
PubChem CID3208297
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)NNC(=O)c1cccc(C)c1)OCO3
InChIInChI=1S/C22H21N3O4S/c1-3-14-8-16-9-18-19(29-12-28-18)10-17(16)23-22(14)30-11-20(26)24-25-21(27)15-6-4-5-13(2)7-15/h4-10H,3,11-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyXCXQTKUMXTYEBP-UHFFFAOYSA-N
XLogP3.39
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide with MolForge

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Related Compounds

N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide
CID 3208302
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3208250
N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide
CID 3208350
methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 3208303
N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208242
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 3208272
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3208285
N-(2,5-dimethoxyphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208256
N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 3208347
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 3208237
2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3208331
ethyl 2-[[2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]acetate
CID 3186993

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide?
The IUPAC name of N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide (CID 3208297) is N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide?
The canonical SMILES for N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide is CCc1cc2cc3c(cc2nc1SCC(=O)NNC(=O)c1cccc(C)c1)OCO3.
What is the InChIKey of N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide?
The InChIKey is XCXQTKUMXTYEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-3-14-8-16-9-18-19(29-12-28-18)10-17(16)23-22(14)30-11-20(26)24-25-21(27)15-6-4-5-13(2)7-15/h4-10H,3,11-12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide?
N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide has a molecular weight of 423.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide is sourced from PubChem (CID 3208297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).