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

C21H19N3O4S — CID 3208302

IUPACN'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)NNC(=O)c1ccccc1)OCO3
InChIInChI=1S/C21H19N3O4S/c1-2-13-8-15-9-17-18(28-12-27-17)10-16(15)22-21(13)29-11-19(25)23-24-20(26)14-6-4-3-5-7-14/h3-10H,2,11-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyYXNHUGXCWTYFNU-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.08
Rot. Bonds5

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

N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 3208302) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID3208302
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)NNC(=O)c1ccccc1)OCO3
InChIInChI=1S/C21H19N3O4S/c1-2-13-8-15-9-17-18(28-12-27-17)10-16(15)22-21(13)29-11-19(25)23-24-20(26)14-6-4-3-5-7-14/h3-10H,2,11-12H2,1H3,(H,23,25)(H,24,26)
InChIKeyYXNHUGXCWTYFNU-UHFFFAOYSA-N
XLogP3.08
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.08
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

N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide
CID 3208297
N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208242
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
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3208250
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-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 3208347
N-(2,5-dimethoxyphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208256
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 3208237
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1173473
2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3208331

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide (CID 3208302) is N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide is CCc1cc2cc3c(cc2nc1SCC(=O)NNC(=O)c1ccccc1)OCO3.
What is the InChIKey of N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is YXNHUGXCWTYFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-2-13-8-15-9-17-18(28-12-27-17)10-16(15)22-21(13)29-11-19(25)23-24-20(26)14-6-4-3-5-7-14/h3-10H,2,11-12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide?
N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 409.47 g/mol, XLogP of 3.08, 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]benzohydrazide is sourced from PubChem (CID 3208302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).