N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide

C15H17BrN4O2S — CID 40541816

IUPACN-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@H](CSc1cc(C)nc2ccc(Br)cc12)C(=O)NN
InChIInChI=1S/C15H17BrN4O2S/c1-8-5-14(11-6-10(16)3-4-12(11)18-8)23-7-13(15(22)20-17)19-9(2)21/h3-6,13H,7,17H2,1-2H3,(H,19,21)(H,20,22)/t13-/m1/s1
InChIKeyRZMFZQSMJOPVTQ-CYBMUJFWSA-N
MW397.30 g/mol
LogP1.89
Rot. Bonds5

About N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide

N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide (PubChem CID 40541816) has the molecular formula C15H17BrN4O2S and a molecular weight of 397.30 g/mol. Its IUPAC name is N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide
PubChem CID40541816
Molecular FormulaC15H17BrN4O2S
Molecular Weight397.30 g/mol
Exact Mass396.03
IUPAC NameN-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide
SMILESCC(=O)N[C@H](CSc1cc(C)nc2ccc(Br)cc12)C(=O)NN
InChIInChI=1S/C15H17BrN4O2S/c1-8-5-14(11-6-10(16)3-4-12(11)18-8)23-7-13(15(22)20-17)19-9(2)21/h3-6,13H,7,17H2,1-2H3,(H,19,21)(H,20,22)/t13-/m1/s1
InChIKeyRZMFZQSMJOPVTQ-CYBMUJFWSA-N
XLogP1.89
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide (CID 40541816) is N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide is CC(=O)N[C@H](CSc1cc(C)nc2ccc(Br)cc12)C(=O)NN.
What is the InChIKey of N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide?
The InChIKey is RZMFZQSMJOPVTQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17BrN4O2S/c1-8-5-14(11-6-10(16)3-4-12(11)18-8)23-7-13(15(22)20-17)19-9(2)21/h3-6,13H,7,17H2,1-2H3,(H,19,21)(H,20,22)/t13-/m1/s1.
What are the key properties of N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide?
N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide has a molecular weight of 397.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(6-bromo-2-methylquinolin-4-yl)sulfanyl-1-hydrazinyl-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 40541816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).