[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

C25H23N3O4S2 — CID 2363127

IUPAC[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCc1c(NC(=O)[C@H](C)OC(=O)/C(=C/c2cccs2)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H23N3O4S2/c1-16-22(24(30)28(27(16)3)18-9-5-4-6-10-18)26-23(29)17(2)32-25(31)20(21-12-8-14-34-21)15-19-11-7-13-33-19/h4-15,17H,1-3H3,(H,26,29)/b20-15+/t17-/m0/s1
InChIKeyKFXBFYLQMRHTSV-AWZALFRUSA-N
MW493.61 g/mol
LogP4.72
Rot. Bonds7

About [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate

[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (PubChem CID 2363127) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
PubChem CID2363127
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Name[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
SMILESCc1c(NC(=O)[C@H](C)OC(=O)/C(=C/c2cccs2)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H23N3O4S2/c1-16-22(24(30)28(27(16)3)18-9-5-4-6-10-18)26-23(29)17(2)32-25(31)20(21-12-8-14-34-21)15-19-11-7-13-33-19/h4-15,17H,1-3H3,(H,26,29)/b20-15+/t17-/m0/s1
InChIKeyKFXBFYLQMRHTSV-AWZALFRUSA-N
XLogP4.72
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,3-dithiophen-2-ylprop-2-enoate
CID 5220025
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783629
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7227503
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819586
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7789752
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 40942538
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 7743757
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7415989

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The IUPAC name of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate (CID 2363127) is [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The canonical SMILES for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is Cc1c(NC(=O)[C@H](C)OC(=O)/C(=C/c2cccs2)c2cccs2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
The InChIKey is KFXBFYLQMRHTSV-AWZALFRUSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-16-22(24(30)28(27(16)3)18-9-5-4-6-10-18)26-23(29)17(2)32-25(31)20(21-12-8-14-34-21)15-19-11-7-13-33-19/h4-15,17H,1-3H3,(H,26,29)/b20-15+/t17-/m0/s1.
What are the key properties of [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate?
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate has a molecular weight of 493.61 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (Z)-2,3-dithiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2363127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).