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

C29H27N3O3S — CID 154639759

IUPACbenzyl 5-acetyl-2,6-dimethyl-2-pyridin-3-yl-4-thieno[2,3-b]pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)(c2cccnc2)C(C(=O)OCc2ccccc2)C1c1csc2ncccc12
InChIInChI=1S/C29H27N3O3S/c1-18-24(19(2)33)25(23-17-36-27-22(23)12-8-14-31-27)26(28(34)35-16-20-9-5-4-6-10-20)29(3,32-18)21-11-7-13-30-15-21/h4-15,17,25-26,32H,16H2,1-3H3
InChIKeyMCTJPIPMAJGNHG-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.52
Rot. Bonds6

About 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

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 (PubChem CID 154639759) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 5-acetyl-2,6-dimethyl-2-pyridin-3-yl-4-thieno[2,3-b]pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID154639759
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Namebenzyl 5-acetyl-2,6-dimethyl-2-pyridin-3-yl-4-thieno[2,3-b]pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)(c2cccnc2)C(C(=O)OCc2ccccc2)C1c1csc2ncccc12
InChIInChI=1S/C29H27N3O3S/c1-18-24(19(2)33)25(23-17-36-27-22(23)12-8-14-31-27)26(28(34)35-16-20-9-5-4-6-10-20)29(3,32-18)21-11-7-13-30-15-21/h4-15,17,25-26,32H,16H2,1-3H3
InChIKeyMCTJPIPMAJGNHG-UHFFFAOYSA-N
XLogP5.52
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 138593760
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
pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 138593856
dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296489
bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296594
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
2-phenoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-2-pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 19107535
benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 138593869
2-thieno[2,3-b]pyridin-3-ylacetic acid
CID 82402092
diethyl 4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296856
diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296783

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C1=C(C)NC(C)(c2cccnc2)C(C(=O)OCc2ccccc2)C1c1csc2ncccc12.
What is the InChIKey of 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?
The InChIKey is MCTJPIPMAJGNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-18-24(19(2)33)25(23-17-36-27-22(23)12-8-14-31-27)26(28(34)35-16-20-9-5-4-6-10-20)29(3,32-18)21-11-7-13-30-15-21/h4-15,17,25-26,32H,16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 497.62 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154639759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).