5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid

C24H25NO4S — CID 59942886

IUPAC5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc2c(cc1C)N(C#CSc1cc(C(=O)O)cc(C(=O)O)c1)C(C)(C)CC2C
InChIInChI=1S/C24H25NO4S/c1-14-8-20-16(3)13-24(4,5)25(21(20)9-15(14)2)6-7-30-19-11-17(22(26)27)10-18(12-19)23(28)29/h8-12,16H,13H2,1-5H3,(H,26,27)(H,28,29)
InChIKeyYSYBNBNBZPKELD-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.50
Rot. Bonds3

About 5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid

5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid (PubChem CID 59942886) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is 5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid
PubChem CID59942886
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc2c(cc1C)N(C#CSc1cc(C(=O)O)cc(C(=O)O)c1)C(C)(C)CC2C
InChIInChI=1S/C24H25NO4S/c1-14-8-20-16(3)13-24(4,5)25(21(20)9-15(14)2)6-7-30-19-11-17(22(26)27)10-18(12-19)23(28)29/h8-12,16H,13H2,1-5H3,(H,26,27)(H,28,29)
InChIKeyYSYBNBNBZPKELD-UHFFFAOYSA-N
XLogP5.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

(2R)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]propanoic acid
CID 125044340
(2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]propanoic acid
CID 125044341
(4R)-N-cyclohexyl-2,2,4,6,7-pentamethyl-3,4-dihydroquinoline-1-carboxamide
CID 6546924
(2S)-3-methyl-2-[(4S)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid
CID 125044601
(2S)-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]butanoic acid
CID 125044392
methyl 2-methyl-2-[(4R)-2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl]propanoate
CID 125044510
1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 66490899
2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinoline-6-carboxylic acid
CID 133202967
1-ethyl-2,2,4-trimethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 133202959
4-methyl-3-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzoic acid
CID 50858748
7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 133202977
4-[(2E)-2-[(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]hydrazinyl]benzoic acid
CID 50858355

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid (CID 59942886) is 5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid is Cc1cc2c(cc1C)N(C#CSc1cc(C(=O)O)cc(C(=O)O)c1)C(C)(C)CC2C.
What is the InChIKey of 5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid?
The InChIKey is YSYBNBNBZPKELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-14-8-20-16(3)13-24(4,5)25(21(20)9-15(14)2)6-7-30-19-11-17(22(26)27)10-18(12-19)23(28)29/h8-12,16H,13H2,1-5H3,(H,26,27)(H,28,29).
What are the key properties of 5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid?
5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid has a molecular weight of 423.53 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2,4,6,7-pentamethyl-3,4-dihydroquinolin-1-yl)ethynylsulfanyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59942886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).