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

C25H21BrN4O2S2 — CID 94860730

IUPAC[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(/S[C@@H]1CC(=O)N(c2cccc(C)c2)C1=O)N1N=C(c2cccs2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN4O2S2/c1-15-4-2-5-18(12-15)29-23(31)14-22(24(29)32)34-25(27)30-20(16-7-9-17(26)10-8-16)13-19(28-30)21-6-3-11-33-21/h2-12,20,22,27H,13-14H2,1H3/b27-25+/t20-,22+/m0/s1
InChIKeyZDBPATDNVKOIAZ-VARUUUGESA-N
MW553.51 g/mol
LogP5.97
Rot. Bonds4

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

[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 94860730) has the molecular formula C25H21BrN4O2S2 and a molecular weight of 553.51 g/mol. Its IUPAC name is [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Name[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID94860730
Molecular FormulaC25H21BrN4O2S2
Molecular Weight553.51 g/mol
Exact Mass552.03
IUPAC Name[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(/S[C@@H]1CC(=O)N(c2cccc(C)c2)C1=O)N1N=C(c2cccs2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C25H21BrN4O2S2/c1-15-4-2-5-18(12-15)29-23(31)14-22(24(29)32)34-25(27)30-20(16-7-9-17(26)10-8-16)13-19(28-30)21-6-3-11-33-21/h2-12,20,22,27H,13-14H2,1H3/b27-25+/t20-,22+/m0/s1
InChIKeyZDBPATDNVKOIAZ-VARUUUGESA-N
XLogP5.97
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate (CID 94860730) is [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate is [H]/N=C(/S[C@@H]1CC(=O)N(c2cccc(C)c2)C1=O)N1N=C(c2cccs2)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is ZDBPATDNVKOIAZ-VARUUUGESA-N. The full InChI is InChI=1S/C25H21BrN4O2S2/c1-15-4-2-5-18(12-15)29-23(31)14-22(24(29)32)34-25(27)30-20(16-7-9-17(26)10-8-16)13-19(28-30)21-6-3-11-33-21/h2-12,20,22,27H,13-14H2,1H3/b27-25+/t20-,22+/m0/s1.
What are the key properties of [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate?
[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 553.51 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 94860730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).