pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate

C26H24N2O3S — CID 138593856

IUPACpyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccncc2)C1c1csc2ccccc12
InChIInChI=1S/C26H24N2O3S/c1-15-22(16(2)29)23(20-14-32-21-6-4-3-5-19(20)21)24(25(28-15)18-7-8-18)26(30)31-13-17-9-11-27-12-10-17/h3-6,9-12,14,18,23,28H,7-8,13H2,1-2H3
InChIKeyHSPDPBWWVSDOQD-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.25
Rot. Bonds6

About pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate

pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593856) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593856
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Namepyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccncc2)C1c1csc2ccccc12
InChIInChI=1S/C26H24N2O3S/c1-15-22(16(2)29)23(20-14-32-21-6-4-3-5-19(20)21)24(25(28-15)18-7-8-18)26(30)31-13-17-9-11-27-12-10-17/h3-6,9-12,14,18,23,28H,7-8,13H2,1-2H3
InChIKeyHSPDPBWWVSDOQD-UHFFFAOYSA-N
XLogP5.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
benzyl 5-acetyl-2-cyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 138593869
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-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 138593760
2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid
CID 154697834
methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate
CID 138593801
(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
cyclopropylmethyl 5-acetyl-2-amino-4-(7-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate;2,6-diamino-4-(1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 138593836
1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione)
CID 161121575
2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 175487474
ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68976459
cyclopropylmethyl 5-acetyl-2-amino-4-(6-cyano-1-benzothiophen-3-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 142577907

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 138593856) is pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccncc2)C1c1csc2ccccc12.
What is the InChIKey of pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is HSPDPBWWVSDOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-15-22(16(2)29)23(20-14-32-21-6-4-3-5-19(20)21)24(25(28-15)18-7-8-18)26(30)31-13-17-9-11-27-12-10-17/h3-6,9-12,14,18,23,28H,7-8,13H2,1-2H3.
What are the key properties of pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).