3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid

C19H16N2O5S — CID 71452064

IUPAC3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c2c1-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIInChI=1S/C19H16N2O5S/c1-10-15-13(17(20-10)19(23)24)8-7-11-9-14(18(22)21-16(11)15)27(25,26)12-5-3-2-4-6-12/h2-6,9,20H,7-8H2,1H3,(H,21,22)(H,23,24)
InChIKeyAPLRORAVIIESQQ-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.31
Rot. Bonds3

About 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid

3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid (PubChem CID 71452064) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid
PubChem CID71452064
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c2c1-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIInChI=1S/C19H16N2O5S/c1-10-15-13(17(20-10)19(23)24)8-7-11-9-14(18(22)21-16(11)15)27(25,26)12-5-3-2-4-6-12/h2-6,9,20H,7-8H2,1H3,(H,21,22)(H,23,24)
InChIKeyAPLRORAVIIESQQ-UHFFFAOYSA-N
XLogP2.31
TPSA120.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid?
The IUPAC name of 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid (CID 71452064) is 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid.
What is the SMILES notation for 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid?
The canonical SMILES for 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid is Cc1[nH]c(C(=O)O)c2c1-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2.
What is the InChIKey of 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid?
The InChIKey is APLRORAVIIESQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-10-15-13(17(20-10)19(23)24)8-7-11-9-14(18(22)21-16(11)15)27(25,26)12-5-3-2-4-6-12/h2-6,9,20H,7-8H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid?
3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid has a molecular weight of 384.41 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-9-methyl-2-oxo-1,5,6,8-tetrahydropyrrolo[3,4-h]quinoline-7-carboxylic acid is sourced from PubChem (CID 71452064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).