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

C15H20N2O4S — CID 28861122

IUPAC6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESCC(=O)N1CCc2c(sc(NC(=O)C(C)(C)C)c2C(=O)O)C1
InChIInChI=1S/C15H20N2O4S/c1-8(18)17-6-5-9-10(7-17)22-12(11(9)13(19)20)16-14(21)15(2,3)4/h5-7H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyBHYWWDNKMXJKNI-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.34
Rot. Bonds2

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

6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 28861122) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
PubChem CID28861122
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
SMILESCC(=O)N1CCc2c(sc(NC(=O)C(C)(C)C)c2C(=O)O)C1
InChIInChI=1S/C15H20N2O4S/c1-8(18)17-6-5-9-10(7-17)22-12(11(9)13(19)20)16-14(21)15(2,3)4/h5-7H2,1-4H3,(H,16,21)(H,19,20)
InChIKeyBHYWWDNKMXJKNI-UHFFFAOYSA-N
XLogP2.34
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3637851
6-acetyl-2-[(2,2,2-trifluoroacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861207
2-(2,2-dimethylpropanoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28860789
6-acetyl-2-(2-ethylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861124
6-acetyl-2-(cyclohexanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861132
methyl 3-carbamoyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7588867
6-acetyl-2-[(4-fluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861161
2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 57384497
methyl 2-(2,2-dimethylpropanoylamino)-3-(ethoxycarbonylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 7589029
4-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-4-oxobut-2-enoic acid
CID 7454623
methyl 6-acetyl-2-(cyclobutanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950308
methyl 6-acetyl-2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950235

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The IUPAC name of 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 28861122) is 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The canonical SMILES for 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is CC(=O)N1CCc2c(sc(NC(=O)C(C)(C)C)c2C(=O)O)C1.
What is the InChIKey of 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
The InChIKey is BHYWWDNKMXJKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-8(18)17-6-5-9-10(7-17)22-12(11(9)13(19)20)16-14(21)15(2,3)4/h5-7H2,1-4H3,(H,16,21)(H,19,20).
What are the key properties of 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?
6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 324.40 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-(2,2-dimethylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 28861122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).