N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide

C20H19N3O5S — CID 3208350

IUPACN'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)NNC(=O)c1ccco1)OCCO3
InChIInChI=1S/C20H19N3O5S/c1-2-12-8-13-9-16-17(28-7-6-27-16)10-14(13)21-20(12)29-11-18(24)22-23-19(25)15-4-3-5-26-15/h3-5,8-10H,2,6-7,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyYMVKRJONAIUHIP-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.71
Rot. Bonds5

About N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide

N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide (PubChem CID 3208350) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide
PubChem CID3208350
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)NNC(=O)c1ccco1)OCCO3
InChIInChI=1S/C20H19N3O5S/c1-2-12-8-13-9-16-17(28-7-6-27-16)10-14(13)21-20(12)29-11-18(24)22-23-19(25)15-4-3-5-26-15/h3-5,8-10H,2,6-7,11H2,1H3,(H,22,24)(H,23,25)
InChIKeyYMVKRJONAIUHIP-UHFFFAOYSA-N
XLogP2.71
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-[2-(3-ethyl-5,8-dimethylquinolin-2-yl)sulfanylacetyl]furan-2-carbohydrazide
CID 3208186
N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208242
N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 3208347
2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3208331
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
methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 3208303
2-(3-ethyl-7-methylquinolin-2-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 649232
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-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]furan-2-carbohydrazide
CID 17442210

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide (CID 3208350) is N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide is CCc1cc2cc3c(cc2nc1SCC(=O)NNC(=O)c1ccco1)OCCO3.
What is the InChIKey of N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide?
The InChIKey is YMVKRJONAIUHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-2-12-8-13-9-16-17(28-7-6-27-16)10-14(13)21-20(12)29-11-18(24)22-23-19(25)15-4-3-5-26-15/h3-5,8-10H,2,6-7,11H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide?
N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide has a molecular weight of 413.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide is sourced from PubChem (CID 3208350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).