benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

C24H22N2O3S — CID 138593760

IUPACbenzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1csc2ncccc12
InChIInChI=1S/C24H22N2O3S/c1-14-20(16(3)27)22(19-13-30-23-18(19)10-7-11-25-23)21(15(2)26-14)24(28)29-12-17-8-5-4-6-9-17/h4-11,13,22,26H,12H2,1-3H3
InChIKeyXJFXXCHHVTWMEA-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.86
Rot. Bonds5

About benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593760) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593760
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Namebenzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1csc2ncccc12
InChIInChI=1S/C24H22N2O3S/c1-14-20(16(3)27)22(19-13-30-23-18(19)10-7-11-25-23)21(15(2)26-14)24(28)29-12-17-8-5-4-6-9-17/h4-11,13,22,26H,12H2,1-3H3
InChIKeyXJFXXCHHVTWMEA-UHFFFAOYSA-N
XLogP4.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pyridin-4-ylmethyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 138595287
(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
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
2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid
CID 154697834
pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 138593856
benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 138593869
2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 175487474
dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227418
3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 155094842
5-acetyl-1-[(3-cyanophenyl)methyl]-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid
CID 175487393
2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593909
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735

Frequently Asked Questions

What is the IUPAC name of benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (CID 138593760) is benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1csc2ncccc12.
What is the InChIKey of benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is XJFXXCHHVTWMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-14-20(16(3)27)22(19-13-30-23-18(19)10-7-11-25-23)21(15(2)26-14)24(28)29-12-17-8-5-4-6-9-17/h4-11,13,22,26H,12H2,1-3H3.
What are the key properties of benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).