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

C28H21BrN4O2S2 — CID 98053189

IUPAC[(3R)-1-naphthalen-1-yl-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(c2cccc3ccccc23)C1=O)N1N=C(c2cccs2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C28H21BrN4O2S2/c29-19-12-10-18(11-13-19)23-15-21(24-9-4-14-36-24)31-33(23)28(30)37-25-16-26(34)32(27(25)35)22-8-3-6-17-5-1-2-7-20(17)22/h1-14,23,25,30H,15-16H2/b30-28+/t23-,25+/m0/s1
InChIKeyVZJPCXZVYWNEFE-CDDLHYEHSA-N
MW589.54 g/mol
LogP6.81
Rot. Bonds4

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

[(3R)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 98053189) has the molecular formula C28H21BrN4O2S2 and a molecular weight of 589.54 g/mol. Its IUPAC name is [(3R)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Name[(3R)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID98053189
Molecular FormulaC28H21BrN4O2S2
Molecular Weight589.54 g/mol
Exact Mass588.03
IUPAC Name[(3R)-1-naphthalen-1-yl-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(c2cccc3ccccc23)C1=O)N1N=C(c2cccs2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C28H21BrN4O2S2/c29-19-12-10-18(11-13-19)23-15-21(24-9-4-14-36-24)31-33(23)28(30)37-25-16-26(34)32(27(25)35)22-8-3-6-17-5-1-2-7-20(17)22/h1-14,23,25,30H,15-16H2/b30-28+/t23-,25+/m0/s1
InChIKeyVZJPCXZVYWNEFE-CDDLHYEHSA-N
XLogP6.81
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 56.81
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-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of [(3R)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate (CID 98053189) is [(3R)-1-naphthalen-1-yl-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-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for [(3R)-1-naphthalen-1-yl-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(c2cccc3ccccc23)C1=O)N1N=C(c2cccs2)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of [(3R)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is VZJPCXZVYWNEFE-CDDLHYEHSA-N. The full InChI is InChI=1S/C28H21BrN4O2S2/c29-19-12-10-18(11-13-19)23-15-21(24-9-4-14-36-24)31-33(23)28(30)37-25-16-26(34)32(27(25)35)22-8-3-6-17-5-1-2-7-20(17)22/h1-14,23,25,30H,15-16H2/b30-28+/t23-,25+/m0/s1.
What are the key properties of [(3R)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate?
[(3R)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 589.54 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 98053189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).