2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid

C17H17NO5S — CID 91098856

IUPAC2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid
SMILESCC1=NC2=C(C(=O)C(C(=O)O)C(C)C2)C(c2cccs2)C1C(=O)O
InChIInChI=1S/C17H17NO5S/c1-7-6-9-13(15(19)11(7)16(20)21)14(10-4-3-5-24-10)12(17(22)23)8(2)18-9/h3-5,7,11-12,14H,6H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPSSUQGAHYKFNMV-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.57
Rot. Bonds3

About 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid

2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid (PubChem CID 91098856) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid.

Molecular Properties

Compound Name2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid
PubChem CID91098856
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid
SMILESCC1=NC2=C(C(=O)C(C(=O)O)C(C)C2)C(c2cccs2)C1C(=O)O
InChIInChI=1S/C17H17NO5S/c1-7-6-9-13(15(19)11(7)16(20)21)14(10-4-3-5-24-10)12(17(22)23)8(2)18-9/h3-5,7,11-12,14H,6H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyPSSUQGAHYKFNMV-UHFFFAOYSA-N
XLogP2.57
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960435
ethyl (4S,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971718
ethyl (4R,7R)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6971721
cyclopentyl (4S)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968206
2-methoxyethyl (4R)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7113836
3-O-ethyl 6-O-methyl (3S,4R,6S,7R)-4-(2-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 7331888
dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 91201505
ethyl (4S,7S)-7-(furan-2-yl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7449131
3-O-ethyl 6-O-methyl (3R,4S,6S,7R)-4-(3-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 7331904
propyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7902467
butan-2-yl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 74478737
methyl (4R,7S)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6973742

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid?
The IUPAC name of 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid (CID 91098856) is 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid.
What is the SMILES notation for 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid?
The canonical SMILES for 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid is CC1=NC2=C(C(=O)C(C(=O)O)C(C)C2)C(c2cccs2)C1C(=O)O.
What is the InChIKey of 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid?
The InChIKey is PSSUQGAHYKFNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-7-6-9-13(15(19)11(7)16(20)21)14(10-4-3-5-24-10)12(17(22)23)8(2)18-9/h3-5,7,11-12,14H,6H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid?
2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylic acid is sourced from PubChem (CID 91098856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).