[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate

C33H35ClN4O3S — CID 98222762

IUPAC[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(/S[C@@H]1CC(=O)N(c2ccc(OCCCCCC)cc2)C1=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H35ClN4O3S/c1-3-4-5-6-19-41-27-17-15-26(16-18-27)37-31(39)21-30(32(37)40)42-33(35)38-29(24-11-13-25(34)14-12-24)20-28(36-38)23-9-7-22(2)8-10-23/h7-18,29-30,35H,3-6,19-21H2,1-2H3/b35-33+/t29-,30+/m0/s1
InChIKeyRQCHBRYSRRNQAI-ARPUNBORSA-N
MW603.19 g/mol
LogP7.76
Rot. Bonds10

About [(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate

[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 98222762) has the molecular formula C33H35ClN4O3S and a molecular weight of 603.19 g/mol. Its IUPAC name is [(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Name[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID98222762
Molecular FormulaC33H35ClN4O3S
Molecular Weight603.19 g/mol
Exact Mass602.21
IUPAC Name[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(/S[C@@H]1CC(=O)N(c2ccc(OCCCCCC)cc2)C1=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H35ClN4O3S/c1-3-4-5-6-19-41-27-17-15-26(16-18-27)37-31(39)21-30(32(37)40)42-33(35)38-29(24-11-13-25(34)14-12-24)20-28(36-38)23-9-7-22(2)8-10-23/h7-18,29-30,35H,3-6,19-21H2,1-2H3/b35-33+/t29-,30+/m0/s1
InChIKeyRQCHBRYSRRNQAI-ARPUNBORSA-N
XLogP7.76
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.19
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 98172149
(2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 2859397
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 124596956
[(3S)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 99641882
[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 99644046
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
CID 98118516
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
CID 124577773
N-(4-chlorophenyl)-2-[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 40617754
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362
[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate
CID 94860730
9-chloro-5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3789077
[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 27273132

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of [(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate (CID 98222762) is [(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for [(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for [(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate is [H]/N=C(/S[C@@H]1CC(=O)N(c2ccc(OCCCCCC)cc2)C1=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is RQCHBRYSRRNQAI-ARPUNBORSA-N. The full InChI is InChI=1S/C33H35ClN4O3S/c1-3-4-5-6-19-41-27-17-15-26(16-18-27)37-31(39)21-30(32(37)40)42-33(35)38-29(24-11-13-25(34)14-12-24)20-28(36-38)23-9-7-22(2)8-10-23/h7-18,29-30,35H,3-6,19-21H2,1-2H3/b35-33+/t29-,30+/m0/s1.
What are the key properties of [(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 603.19 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 98222762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).