1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C19H16N4O2S — CID 166784522

IUPAC1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)C1(O)CCN(c3ccc4nnsc4c3)C1=N2
InChIInChI=1S/C19H16N4O2S/c1-10-7-13-15(8-11(10)2)20-18-19(25,17(13)24)5-6-23(18)12-3-4-14-16(9-12)26-22-21-14/h3-4,7-9,25H,5-6H2,1-2H3
InChIKeyDSSPDCRWBATUIE-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.18
Rot. Bonds1

About 1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 166784522) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID166784522
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)C1(O)CCN(c3ccc4nnsc4c3)C1=N2
InChIInChI=1S/C19H16N4O2S/c1-10-7-13-15(8-11(10)2)20-18-19(25,17(13)24)5-6-23(18)12-3-4-14-16(9-12)26-22-21-14/h3-4,7-9,25H,5-6H2,1-2H3
InChIKeyDSSPDCRWBATUIE-UHFFFAOYSA-N
XLogP3.18
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of 1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 166784522) is 1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1cc2c(cc1C)C(=O)C1(O)CCN(c3ccc4nnsc4c3)C1=N2.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is DSSPDCRWBATUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-10-7-13-15(8-11(10)2)20-18-19(25,17(13)24)5-6-23(18)12-3-4-14-16(9-12)26-22-21-14/h3-4,7-9,25H,5-6H2,1-2H3.
What are the key properties of 1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 364.43 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 166784522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).