(3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

C29H25N3O3S — CID 138593766

IUPAC(3-pyridin-3-ylphenyl)methyl 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)OCc2cccc(-c3cccnc3)c2)C1c1csc2ncccc12
InChIInChI=1S/C29H25N3O3S/c1-17-25(19(3)33)27(24-16-36-28-23(24)10-6-12-31-28)26(18(2)32-17)29(34)35-15-20-7-4-8-21(13-20)22-9-5-11-30-14-22/h4-14,16,27,32H,15H2,1-3H3
InChIKeyXVPGFXDQJUNXIM-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.93
Rot. Bonds6

About (3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate

(3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593766) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is (3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name(3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593766
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC Name(3-pyridin-3-ylphenyl)methyl 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)OCc2cccc(-c3cccnc3)c2)C1c1csc2ncccc12
InChIInChI=1S/C29H25N3O3S/c1-17-25(19(3)33)27(24-16-36-28-23(24)10-6-12-31-28)26(18(2)32-17)29(34)35-15-20-7-4-8-21(13-20)22-9-5-11-30-14-22/h4-14,16,27,32H,15H2,1-3H3
InChIKeyXVPGFXDQJUNXIM-UHFFFAOYSA-N
XLogP5.93
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-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
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
5-acetyl-2,6-dimethyl-1-[(2-pyridin-3-yl-4-pyridinyl)methyl]-4-thieno[2,3-b]pyridin-3-yl-4H-pyridine-3-carboxylic acid
CID 175487366
pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 138593856
(3-pyridin-3-ylphenyl)methyl 2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 166360497
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
dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227418
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
2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593909

Frequently Asked Questions

What is the IUPAC name of (3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of (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) is (3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for (3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for (3-pyridin-3-ylphenyl)methyl 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)OCc2cccc(-c3cccnc3)c2)C1c1csc2ncccc12.
What is the InChIKey of (3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is XVPGFXDQJUNXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-17-25(19(3)33)27(24-16-36-28-23(24)10-6-12-31-28)26(18(2)32-17)29(34)35-15-20-7-4-8-21(13-20)22-9-5-11-30-14-22/h4-14,16,27,32H,15H2,1-3H3.
What are the key properties of (3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate?
(3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-ylphenyl)methyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).