3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one

C26H18N4O2S — CID 17186533

IUPAC3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one
SMILESCn1c(Sc2c(-c3ccccc3)c3ccccc3[nH]c2=O)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C26H18N4O2S/c1-30-24(21-15-17-11-5-8-14-20(17)32-21)28-29-26(30)33-23-22(16-9-3-2-4-10-16)18-12-6-7-13-19(18)27-25(23)31/h2-15H,1H3,(H,27,31)
InChIKeyUJHRJBCZXKBHHK-UHFFFAOYSA-N
MW450.52 g/mol
LogP5.89
Rot. Bonds4

About 3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one

3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 17186533) has the molecular formula C26H18N4O2S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one
PubChem CID17186533
Molecular FormulaC26H18N4O2S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one
SMILESCn1c(Sc2c(-c3ccccc3)c3ccccc3[nH]c2=O)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C26H18N4O2S/c1-30-24(21-15-17-11-5-8-14-20(17)32-21)28-29-26(30)33-23-22(16-9-3-2-4-10-16)18-12-6-7-13-19(18)27-25(23)31/h2-15H,1H3,(H,27,31)
InChIKeyUJHRJBCZXKBHHK-UHFFFAOYSA-N
XLogP5.89
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one (CID 17186533) is 3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one is Cn1c(Sc2c(-c3ccccc3)c3ccccc3[nH]c2=O)nnc1-c1cc2ccccc2o1.
What is the InChIKey of 3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is UJHRJBCZXKBHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O2S/c1-30-24(21-15-17-11-5-8-14-20(17)32-21)28-29-26(30)33-23-22(16-9-3-2-4-10-16)18-12-6-7-13-19(18)27-25(23)31/h2-15H,1H3,(H,27,31).
What are the key properties of 3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one?
3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 450.52 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 17186533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).