9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one

C22H18N4O2S — CID 118725516

IUPAC9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]cc1N2
InChIInChI=1S/C22H18N4O2S/c27-17-7-3-6-15-21(17)20(12-10-23-11-16(12)24-15)18-8-9-19(28-18)29-22-25-13-4-1-2-5-14(13)26-22/h1-2,4-5,8-11,20,23-24H,3,6-7H2,(H,25,26)
InChIKeyTYGGXVLXMOVTBS-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.20
Rot. Bonds3

About 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one

9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one (PubChem CID 118725516) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one.

Molecular Properties

Compound Name9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one
PubChem CID118725516
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]cc1N2
InChIInChI=1S/C22H18N4O2S/c27-17-7-3-6-15-21(17)20(12-10-23-11-16(12)24-15)18-8-9-19(28-18)29-22-25-13-4-1-2-5-14(13)26-22/h1-2,4-5,8-11,20,23-24H,3,6-7H2,(H,25,26)
InChIKeyTYGGXVLXMOVTBS-UHFFFAOYSA-N
XLogP5.20
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one?
The IUPAC name of 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one (CID 118725516) is 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one.
What is the SMILES notation for 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one?
The canonical SMILES for 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one is O=C1CCCC2=C1C(c1ccc(Sc3nc4ccccc4[nH]3)o1)c1c[nH]cc1N2.
What is the InChIKey of 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one?
The InChIKey is TYGGXVLXMOVTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c27-17-7-3-6-15-21(17)20(12-10-23-11-16(12)24-15)18-8-9-19(28-18)29-22-25-13-4-1-2-5-14(13)26-22/h1-2,4-5,8-11,20,23-24H,3,6-7H2,(H,25,26).
What are the key properties of 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one?
9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one has a molecular weight of 402.48 g/mol, XLogP of 5.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-2,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinolin-8-one is sourced from PubChem (CID 118725516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).