N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C19H22BrN3O4S — CID 31728604

IUPACN-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(Br)s2)C(C)C)cc1
InChIInChI=1S/C19H22BrN3O4S/c1-4-27-13-7-5-12(6-8-13)17(24)21-16(11(2)3)19(26)23-22-18(25)14-9-10-15(20)28-14/h5-11,16H,4H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyUDNBEYFRPJFHAX-INIZCTEOSA-N
MW468.37 g/mol
LogP3.12
Rot. Bonds7

About N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 31728604) has the molecular formula C19H22BrN3O4S and a molecular weight of 468.37 g/mol. Its IUPAC name is N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID31728604
Molecular FormulaC19H22BrN3O4S
Molecular Weight468.37 g/mol
Exact Mass467.05
IUPAC NameN-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(Br)s2)C(C)C)cc1
InChIInChI=1S/C19H22BrN3O4S/c1-4-27-13-7-5-12(6-8-13)17(24)21-16(11(2)3)19(26)23-22-18(25)14-9-10-15(20)28-14/h5-11,16H,4H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyUDNBEYFRPJFHAX-INIZCTEOSA-N
XLogP3.12
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 53.12
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-[(2R)-1-[2-(4-ethoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7479586
N-[(2S)-1-[2-[3-(dimethylamino)benzoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 35768566
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31728650
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
4-ethoxy-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78856899
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
4-ethoxy-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 9149845
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-4-tert-butylbenzamide
CID 35187078
4-ethoxy-N-[1-(1-methoxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 42988135
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 31728604) is N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N[C@H](C(=O)NNC(=O)c2ccc(Br)s2)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is UDNBEYFRPJFHAX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22BrN3O4S/c1-4-27-13-7-5-12(6-8-13)17(24)21-16(11(2)3)19(26)23-22-18(25)14-9-10-15(20)28-14/h5-11,16H,4H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 468.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 31728604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).