N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide

C21H18N4O3S — CID 1374312

IUPACN'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide
SMILESCOc1ccc2cc(C#N)c(SCC(=O)NNC(=O)Cc3ccccc3)nc2c1
InChIInChI=1S/C21H18N4O3S/c1-28-17-8-7-15-10-16(12-22)21(23-18(15)11-17)29-13-20(27)25-24-19(26)9-14-5-3-2-4-6-14/h2-8,10-11H,9,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyRMWAOEBPTDQZEG-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.60
Rot. Bonds6

About N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide

N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide (PubChem CID 1374312) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide
PubChem CID1374312
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide
SMILESCOc1ccc2cc(C#N)c(SCC(=O)NNC(=O)Cc3ccccc3)nc2c1
InChIInChI=1S/C21H18N4O3S/c1-28-17-8-7-15-10-16(12-22)21(23-18(15)11-17)29-13-20(27)25-24-19(26)9-14-5-3-2-4-6-14/h2-8,10-11H,9,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyRMWAOEBPTDQZEG-UHFFFAOYSA-N
XLogP2.60
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide?
The IUPAC name of N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide (CID 1374312) is N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide is COc1ccc2cc(C#N)c(SCC(=O)NNC(=O)Cc3ccccc3)nc2c1.
What is the InChIKey of N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide?
The InChIKey is RMWAOEBPTDQZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-28-17-8-7-15-10-16(12-22)21(23-18(15)11-17)29-13-20(27)25-24-19(26)9-14-5-3-2-4-6-14/h2-8,10-11H,9,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide?
N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide has a molecular weight of 406.47 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-cyano-7-methoxyquinolin-2-yl)sulfanylacetyl]-2-phenylacetohydrazide is sourced from PubChem (CID 1374312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).