6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C26H34N2O4S — CID 59124645

IUPAC6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCc3c(sc(NC(=O)CC(C)CC(C)(C)C)c3C(=O)O)C2)c(C)c1
InChIInChI=1S/C26H34N2O4S/c1-15-7-8-18(17(3)11-15)24(30)28-10-9-19-20(14-28)33-23(22(19)25(31)32)27-21(29)12-16(2)13-26(4,5)6/h7-8,11,16H,9-10,12-14H2,1-6H3,(H,27,29)(H,31,32)
InChIKeyCZQRUTADMOMVTF-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.66
Rot. Bonds6

About 6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 59124645) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID59124645
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCc3c(sc(NC(=O)CC(C)CC(C)(C)C)c3C(=O)O)C2)c(C)c1
InChIInChI=1S/C26H34N2O4S/c1-15-7-8-18(17(3)11-15)24(30)28-10-9-19-20(14-28)33-23(22(19)25(31)32)27-21(29)12-16(2)13-26(4,5)6/h7-8,11,16H,9-10,12-14H2,1-6H3,(H,27,29)(H,31,32)
InChIKeyCZQRUTADMOMVTF-UHFFFAOYSA-N
XLogP5.66
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid with MolForge

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Related Compounds

diethyl 2-[(2,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5188509
dimethyl 2-[(2,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 7588766
2-(3-cyclopentylpropanoylamino)-6-(2-methylbenzoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 59124678
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28860916
2-[(4-ethylbenzoyl)amino]-6-(3-methylthiophene-2-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 59124642
2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 57384497
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,4-dimethylbenzamide
CID 5186248
ethyl 3-carbamoyl-2-[(3,4-dimethylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4607028
6-(2-methylpropanoyl)-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 59124718
6-(3-fluoro-2-methylbenzoyl)-2-[(4-propylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 10096694
diethyl 2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993325
6-benzoyl-2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 10872447

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 59124645) is 6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is Cc1ccc(C(=O)N2CCc3c(sc(NC(=O)CC(C)CC(C)(C)C)c3C(=O)O)C2)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is CZQRUTADMOMVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-15-7-8-18(17(3)11-15)24(30)28-10-9-19-20(14-28)33-23(22(19)25(31)32)27-21(29)12-16(2)13-26(4,5)6/h7-8,11,16H,9-10,12-14H2,1-6H3,(H,27,29)(H,31,32).
What are the key properties of 6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 470.64 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylbenzoyl)-2-(3,5,5-trimethylhexanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 59124645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).