3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid

C18H15N3O5S2 — CID 68940707

IUPAC3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c2c(=O)[nH]c3ccc(NS(=O)(=O)c4cccs4)cc3c12
InChIInChI=1S/C18H15N3O5S2/c22-14(23)6-3-10-9-19-17-16(10)12-8-11(4-5-13(12)20-18(17)24)21-28(25,26)15-2-1-7-27-15/h1-2,4-5,7-9,19,21H,3,6H2,(H,20,24)(H,22,23)
InChIKeyUAOXNFLVPPJZQB-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.89
Rot. Bonds6

About 3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid

3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (PubChem CID 68940707) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
PubChem CID68940707
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Name3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c2c(=O)[nH]c3ccc(NS(=O)(=O)c4cccs4)cc3c12
InChIInChI=1S/C18H15N3O5S2/c22-14(23)6-3-10-9-19-17-16(10)12-8-11(4-5-13(12)20-18(17)24)21-28(25,26)15-2-1-7-27-15/h1-2,4-5,7-9,19,21H,3,6H2,(H,20,24)(H,22,23)
InChIKeyUAOXNFLVPPJZQB-UHFFFAOYSA-N
XLogP2.89
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[8-(methylsulfamoyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
CID 68936937
3-[8-(4-methylsulfonylphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
CID 68934622
3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
CID 68935789
3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
CID 87628099
3-[8-[2-cyanoethyl(cyclopropyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
CID 68936450
2-carboxy-4-(thiophen-2-ylsulfonylamino)phenolate
CID 54711268
3-[4-methyl-7-(thiophen-2-ylsulfonylamino)-1,3-benzodioxol-5-yl]propanoic acid
CID 118477184
4-[[2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetyl]amino]butanoic acid
CID 119170907
8-[(3-chlorophenyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
CID 68563358
4-[8-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid
CID 68938256
ethyl 8-(naphthalen-2-ylsulfonylamino)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylate
CID 15605161
4-[8-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]butanoic acid
CID 68934463

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The IUPAC name of 3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (CID 68940707) is 3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is O=C(O)CCc1c[nH]c2c(=O)[nH]c3ccc(NS(=O)(=O)c4cccs4)cc3c12.
What is the InChIKey of 3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The InChIKey is UAOXNFLVPPJZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c22-14(23)6-3-10-9-19-17-16(10)12-8-11(4-5-13(12)20-18(17)24)21-28(25,26)15-2-1-7-27-15/h1-2,4-5,7-9,19,21H,3,6H2,(H,20,24)(H,22,23).
What are the key properties of 3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid has a molecular weight of 417.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-8-(thiophen-2-ylsulfonylamino)-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is sourced from PubChem (CID 68940707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).