(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C17H20ClN3O3S2 — CID 8580233

IUPAC(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(N)=O)C(=O)OCc1cc2ccc(SC)cc2nc1Cl
InChIInChI=1S/C17H20ClN3O3S2/c1-25-6-5-13(21-17(19)23)16(22)24-9-11-7-10-3-4-12(26-2)8-14(10)20-15(11)18/h3-4,7-8,13H,5-6,9H2,1-2H3,(H3,19,21,23)/t13-/m1/s1
InChIKeyHKVNGZUCBRXAHG-CYBMUJFWSA-N
MW413.95 g/mol
LogP3.44
Rot. Bonds8

About (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8580233) has the molecular formula C17H20ClN3O3S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8580233
Molecular FormulaC17H20ClN3O3S2
Molecular Weight413.95 g/mol
Exact Mass413.06
IUPAC Name(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(N)=O)C(=O)OCc1cc2ccc(SC)cc2nc1Cl
InChIInChI=1S/C17H20ClN3O3S2/c1-25-6-5-13(21-17(19)23)16(22)24-9-11-7-10-3-4-12(26-2)8-14(10)20-15(11)18/h3-4,7-8,13H,5-6,9H2,1-2H3,(H3,19,21,23)/t13-/m1/s1
InChIKeyHKVNGZUCBRXAHG-CYBMUJFWSA-N
XLogP3.44
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7433162
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl pyrazine-2-carboxylate
CID 7432801
(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579686
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 3-(2-methylphenoxy)propanoate
CID 7433833
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579990
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7433835
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579962
[(2S)-1-[2-[2-(4-chlorophenyl)sulfanylacetyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 8892802
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579873
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579937
propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
CID 3855823
(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570446

Frequently Asked Questions

What is the IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8580233) is (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@@H](NC(N)=O)C(=O)OCc1cc2ccc(SC)cc2nc1Cl.
What is the InChIKey of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is HKVNGZUCBRXAHG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20ClN3O3S2/c1-25-6-5-13(21-17(19)23)16(22)24-9-11-7-10-3-4-12(26-2)8-14(10)20-15(11)18/h3-4,7-8,13H,5-6,9H2,1-2H3,(H3,19,21,23)/t13-/m1/s1.
What are the key properties of (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
(2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 413.95 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7-methylsulfanylquinolin-3-yl)methyl (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8580233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).