N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide

C21H20N4O3S — CID 29266626

IUPACN-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSCC(=O)NNC(=O)c2ccc3ccccc3n2)c1
InChIInChI=1S/C21H20N4O3S/c1-14-5-4-7-16(11-14)22-19(26)12-29-13-20(27)24-25-21(28)18-10-9-15-6-2-3-8-17(15)23-18/h2-11H,12-13H2,1H3,(H,22,26)(H,24,27)(H,25,28)
InChIKeyNTWVZDFHRLNPEF-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.68
Rot. Bonds6

About N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide

N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide (PubChem CID 29266626) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide
PubChem CID29266626
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSCC(=O)NNC(=O)c2ccc3ccccc3n2)c1
InChIInChI=1S/C21H20N4O3S/c1-14-5-4-7-16(11-14)22-19(26)12-29-13-20(27)24-25-21(28)18-10-9-15-6-2-3-8-17(15)23-18/h2-11H,12-13H2,1H3,(H,22,26)(H,24,27)(H,25,28)
InChIKeyNTWVZDFHRLNPEF-UHFFFAOYSA-N
XLogP2.68
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-naphthalen-2-ylsulfanylacetyl)quinoline-2-carbohydrazide
CID 35064538
2-[2-[2-(3,5-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 7979806
1-(3-bromophenyl)-3-(quinoline-2-carbonylamino)thiourea
CID 26956955
N-(3-methylphenyl)quinoline-2-carbothioamide
CID 805782
2-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51284419
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
N'-butanoylquinoline-2-carbohydrazide
CID 29266790
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
N'-(3,5-dimethylbenzoyl)quinoline-2-carbohydrazide
CID 29266891
4-methyl-N-(3-methylphenyl)-3-[(quinoline-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 30797973
N'-[2-(2-fluorophenyl)sulfanylacetyl]quinoline-2-carbohydrazide
CID 7780075
N-(3-methylphenyl)-2-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanylacetamide
CID 30550797

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide?
The IUPAC name of N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide (CID 29266626) is N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide is Cc1cccc(NC(=O)CSCC(=O)NNC(=O)c2ccc3ccccc3n2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide?
The InChIKey is NTWVZDFHRLNPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-14-5-4-7-16(11-14)22-19(26)12-29-13-20(27)24-25-21(28)18-10-9-15-6-2-3-8-17(15)23-18/h2-11H,12-13H2,1H3,(H,22,26)(H,24,27)(H,25,28).
What are the key properties of N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide?
N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide has a molecular weight of 408.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[2-oxo-2-[2-(quinoline-2-carbonyl)hydrazinyl]ethyl]sulfanylacetamide is sourced from PubChem (CID 29266626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).