[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate

C27H26Cl2N2O5S — CID 134294284

IUPAC[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
SMILESCOc1ccnc(C(=S)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1OC(C)=O
InChIInChI=1S/C27H26Cl2N2O5S/c1-15(31-26(37)24-25(36-17(3)32)22(34-4)13-14-30-24)27(33)35-16(2)23(18-5-9-20(28)10-6-18)19-7-11-21(29)12-8-19/h5-16,23H,1-4H3,(H,31,37)/t15-,16-/m0/s1
InChIKeyORUXMRPKNRWFPQ-HOTGVXAUSA-N
MW561.49 g/mol
LogP5.74
Rot. Bonds9

About [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate

[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate (PubChem CID 134294284) has the molecular formula C27H26Cl2N2O5S and a molecular weight of 561.49 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate.

Molecular Properties

Compound Name[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
PubChem CID134294284
Molecular FormulaC27H26Cl2N2O5S
Molecular Weight561.49 g/mol
Exact Mass560.09
IUPAC Name[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
SMILESCOc1ccnc(C(=S)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1OC(C)=O
InChIInChI=1S/C27H26Cl2N2O5S/c1-15(31-26(37)24-25(36-17(3)32)22(34-4)13-14-30-24)27(33)35-16(2)23(18-5-9-20(28)10-6-18)19-7-11-21(29)12-8-19/h5-16,23H,1-4H3,(H,31,37)/t15-,16-/m0/s1
InChIKeyORUXMRPKNRWFPQ-HOTGVXAUSA-N
XLogP5.74
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate 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

[(1R,2S)-1-(4-chlorophenoxy)-1-cyclopentylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 134294309
[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 134294302
[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463562
[(1S,2S)-1-(4-fluoro-2-methoxyphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 134294282
[(2S)-1-(4-fluoro-2-methoxyphenyl)-1-(2-methoxy-4-methylphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 134294303
[2-[[(2S)-1-[(2S)-1,1-diphenylpropan-2-yl]oxy-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 121463652
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
CID 147851470
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463694
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463907
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463453
[(1S,2S)-1-(2,4-difluorophenyl)-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 121463752
[(2R,3R)-3-cyclopentylbutan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbonyl)amino]propanoate
CID 139472797

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?
The IUPAC name of [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate (CID 134294284) is [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate.
What is the SMILES notation for [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?
The canonical SMILES for [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate is COc1ccnc(C(=S)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1OC(C)=O.
What is the InChIKey of [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?
The InChIKey is ORUXMRPKNRWFPQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5S/c1-15(31-26(37)24-25(36-17(3)32)22(34-4)13-14-30-24)27(33)35-16(2)23(18-5-9-20(28)10-6-18)19-7-11-21(29)12-8-19/h5-16,23H,1-4H3,(H,31,37)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate?
[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate has a molecular weight of 561.49 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate is sourced from PubChem (CID 134294284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).