1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C20H16N2O2S — CID 166784557

IUPAC1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1ccc2c(c1)C(=O)C1(O)CCN(c3ccc4sccc4c3)C1=N2
InChIInChI=1S/C20H16N2O2S/c1-12-2-4-16-15(10-12)18(23)20(24)7-8-22(19(20)21-16)14-3-5-17-13(11-14)6-9-25-17/h2-6,9-11,24H,7-8H2,1H3
InChIKeyQQNQKGLCAUULGP-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.08
Rot. Bonds1

About 1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 166784557) has the molecular formula C20H16N2O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID166784557
Molecular FormulaC20H16N2O2S
Molecular Weight348.43 g/mol
Exact Mass348.09
IUPAC Name1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1ccc2c(c1)C(=O)C1(O)CCN(c3ccc4sccc4c3)C1=N2
InChIInChI=1S/C20H16N2O2S/c1-12-2-4-16-15(10-12)18(23)20(24)7-8-22(19(20)21-16)14-3-5-17-13(11-14)6-9-25-17/h2-6,9-11,24H,7-8H2,1H3
InChIKeyQQNQKGLCAUULGP-UHFFFAOYSA-N
XLogP4.08
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of 1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 166784557) is 1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1ccc2c(c1)C(=O)C1(O)CCN(c3ccc4sccc4c3)C1=N2.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is QQNQKGLCAUULGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2S/c1-12-2-4-16-15(10-12)18(23)20(24)7-8-22(19(20)21-16)14-3-5-17-13(11-14)6-9-25-17/h2-6,9-11,24H,7-8H2,1H3.
What are the key properties of 1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 348.43 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 166784557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).