4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide

C18H21N3O4S2 — CID 9479269

IUPAC4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)NNC(=O)c2cccs2)cc1
InChIInChI=1S/C18H21N3O4S2/c1-25-13-7-5-12(6-8-13)16(22)19-14(9-11-26-2)17(23)20-21-18(24)15-4-3-10-27-15/h3-8,10,14H,9,11H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)/t14-/m0/s1
InChIKeyLZIFJYQIBQUHBZ-AWEZNQCLSA-N
MW407.52 g/mol
LogP2.07
Rot. Bonds8

About 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide

4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide (PubChem CID 9479269) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
PubChem CID9479269
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
SMILESCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)NNC(=O)c2cccs2)cc1
InChIInChI=1S/C18H21N3O4S2/c1-25-13-7-5-12(6-8-13)16(22)19-14(9-11-26-2)17(23)20-21-18(24)15-4-3-10-27-15/h3-8,10,14H,9,11H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)/t14-/m0/s1
InChIKeyLZIFJYQIBQUHBZ-AWEZNQCLSA-N
XLogP2.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-1-[2-(furan-2-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9476897
N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7341093
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
N'-[2-(4-methoxyphenoxy)propanoyl]thiophene-2-carbohydrazide
CID 4942927
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
N-[(2R)-1-(2-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40973294
4-methoxy-N-[(2R)-1-[(2-methylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9104470
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786
4-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-(1,3-thiazol-2-yl)anilino]butan-2-yl]benzamide
CID 41078869
N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 2650026
N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46651561

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide (CID 9479269) is 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide is COc1ccc(C(=O)N[C@@H](CCSC)C(=O)NNC(=O)c2cccs2)cc1.
What is the InChIKey of 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
The InChIKey is LZIFJYQIBQUHBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-25-13-7-5-12(6-8-13)16(22)19-14(9-11-26-2)17(23)20-21-18(24)15-4-3-10-27-15/h3-8,10,14H,9,11H2,1-2H3,(H,19,22)(H,20,23)(H,21,24)/t14-/m0/s1.
What are the key properties of 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide?
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide has a molecular weight of 407.52 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 9479269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).