5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid

C25H21N3O3S — CID 175487393

IUPAC5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid
SMILESCC(=O)C1=C(C)N(Cc2cccc(C#N)c2)C(C)=C(C(=O)O)C1c1csc2ncccc12
InChIInChI=1S/C25H21N3O3S/c1-14-21(16(3)29)23(20-13-32-24-19(20)8-5-9-27-24)22(25(30)31)15(2)28(14)12-18-7-4-6-17(10-18)11-26/h4-10,13,23H,12H2,1-3H3,(H,30,31)
InChIKeyWOYMUGSYXZVDRA-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.99
Rot. Bonds5

About 5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid

5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid (PubChem CID 175487393) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid
PubChem CID175487393
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid
SMILESCC(=O)C1=C(C)N(Cc2cccc(C#N)c2)C(C)=C(C(=O)O)C1c1csc2ncccc12
InChIInChI=1S/C25H21N3O3S/c1-14-21(16(3)29)23(20-13-32-24-19(20)8-5-9-27-24)22(25(30)31)15(2)28(14)12-18-7-4-6-17(10-18)11-26/h4-10,13,23H,12H2,1-3H3,(H,30,31)
InChIKeyWOYMUGSYXZVDRA-UHFFFAOYSA-N
XLogP4.99
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

(3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 138593766
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
benzyl 5-acetyl-2,6-dimethyl-2-pyridin-3-yl-4-thieno[2,3-b]pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 154639759
3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile
CID 126474961
benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854145
3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-5-carbonitrile
CID 138594035
5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 151987135
N-[(3-cyanophenyl)methyl]-N,3-dimethylpyridine-2-carboxamide
CID 62968450
N-[(3-cyanophenyl)methyl]-N,2-dimethylpyridine-3-carboxamide
CID 78950805
3-[(3-cyanophenyl)methyl-(3-methyl-2-pyridinyl)amino]propanoic acid
CID 82320394
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
CID 62490477

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid (CID 175487393) is 5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid is CC(=O)C1=C(C)N(Cc2cccc(C#N)c2)C(C)=C(C(=O)O)C1c1csc2ncccc12.
What is the InChIKey of 5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid?
The InChIKey is WOYMUGSYXZVDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-14-21(16(3)29)23(20-13-32-24-19(20)8-5-9-27-24)22(25(30)31)15(2)28(14)12-18-7-4-6-17(10-18)11-26/h4-10,13,23H,12H2,1-3H3,(H,30,31).
What are the key properties of 5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid?
5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid has a molecular weight of 443.53 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 175487393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).