2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide

C19H20N4O4S — CID 9159938

IUPAC2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NNC(=O)CN1CCCc2ccccc21
InChIInChI=1S/C19H20N4O4S/c24-18(12-22-11-3-5-14-4-1-2-6-17(14)22)20-21-19(25)13-28-16-9-7-15(8-10-16)23(26)27/h1-2,4,6-10H,3,5,11-13H2,(H,20,24)(H,21,25)
InChIKeyPECHAQDAQREWCR-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.29
Rot. Bonds6

About 2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide

2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide (PubChem CID 9159938) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide
PubChem CID9159938
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NNC(=O)CN1CCCc2ccccc21
InChIInChI=1S/C19H20N4O4S/c24-18(12-22-11-3-5-14-4-1-2-6-17(14)22)20-21-19(25)13-28-16-9-7-15(8-10-16)23(26)27/h1-2,4,6-10H,3,5,11-13H2,(H,20,24)(H,21,25)
InChIKeyPECHAQDAQREWCR-UHFFFAOYSA-N
XLogP2.29
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-phenylacetohydrazide
CID 7923496
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22782103
1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea
CID 8659375
(3R)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanehydrazide
CID 8969590
2-(3,4-dihydro-2H-quinolin-1-yl)acetohydrazide
CID 2327118
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hexanehydrazide
CID 38707921
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 46657943
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-fluorobenzohydrazide
CID 2323657
2-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 35929032
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]naphthalene-1-carbohydrazide
CID 26853974
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3763167
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22782112

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide?
The IUPAC name of 2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide (CID 9159938) is 2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide.
What is the SMILES notation for 2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide?
The canonical SMILES for 2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide is O=C(CSc1ccc([N+](=O)[O-])cc1)NNC(=O)CN1CCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide?
The InChIKey is PECHAQDAQREWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c24-18(12-22-11-3-5-14-4-1-2-6-17(14)22)20-21-19(25)13-28-16-9-7-15(8-10-16)23(26)27/h1-2,4,6-10H,3,5,11-13H2,(H,20,24)(H,21,25).
What are the key properties of 2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide?
2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide has a molecular weight of 400.46 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-quinolin-1-yl)-N'-[2-(4-nitrophenyl)sulfanylacetyl]acetohydrazide is sourced from PubChem (CID 9159938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).