1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

C21H15N3O5S — CID 123231992

IUPAC1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3nc[nH]c3c2)C(c2ccc(CO)o2)C1C(=O)c1cccs1
InChIInChI=1S/C21H15N3O5S/c25-9-12-4-6-15(29-12)18-17(19(26)16-2-1-7-30-16)20(27)21(28)24(18)11-3-5-13-14(8-11)23-10-22-13/h1-8,10,17-18,25H,9H2,(H,22,23)
InChIKeyASYICSGGKWTILG-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.87
Rot. Bonds5

About 1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione

1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (PubChem CID 123231992) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
PubChem CID123231992
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc3nc[nH]c3c2)C(c2ccc(CO)o2)C1C(=O)c1cccs1
InChIInChI=1S/C21H15N3O5S/c25-9-12-4-6-15(29-12)18-17(19(26)16-2-1-7-30-16)20(27)21(28)24(18)11-3-5-13-14(8-11)23-10-22-13/h1-8,10,17-18,25H,9H2,(H,22,23)
InChIKeyASYICSGGKWTILG-UHFFFAOYSA-N
XLogP2.87
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-1-(3H-benzimidazol-5-yl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123919281
1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
CID 123226027
1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 123494079
1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 123757557
1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione
CID 123846046
1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione
CID 123182617
1-(1,3-thiazol-2-yl)-4-(thiophene-2-carbonyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 91930621
(2R)-1-(3H-benzimidazol-5-yl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 129391658
(4S)-3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 51029940
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346
2-(3H-benzimidazol-5-yl)-3-(3-fluorophenyl)-3a,7a-dihydro-3H-isoindol-1-one
CID 131635508
N-[(S)-phenyl(thiophen-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 27885939

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione (CID 123231992) is 1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc3nc[nH]c3c2)C(c2ccc(CO)o2)C1C(=O)c1cccs1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
The InChIKey is ASYICSGGKWTILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5S/c25-9-12-4-6-15(29-12)18-17(19(26)16-2-1-7-30-16)20(27)21(28)24(18)11-3-5-13-14(8-11)23-10-22-13/h1-8,10,17-18,25H,9H2,(H,22,23).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione?
1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione has a molecular weight of 421.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123231992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).