ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

C36H30N6O3S — CID 15005375

IUPACethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1csc2ccccc12
InChIInChI=1S/C36H30N6O3S/c1-4-45-36(44)33-32(26-20-46-29-10-6-5-9-25(26)29)31(35(43)41-30-11-7-8-17-38-30)21(2)39-34(33)23-12-14-24(15-13-23)42-22(3)40-27-19-37-18-16-28(27)42/h5-20,32,39H,4H2,1-3H3,(H,38,41,43)
InChIKeyNJUXDRGNJPWKHQ-UHFFFAOYSA-N
MW626.74 g/mol
LogP6.91
Rot. Bonds7

About ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 15005375) has the molecular formula C36H30N6O3S and a molecular weight of 626.74 g/mol. Its IUPAC name is ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID15005375
Molecular FormulaC36H30N6O3S
Molecular Weight626.74 g/mol
Exact Mass626.21
IUPAC Nameethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1csc2ccccc12
InChIInChI=1S/C36H30N6O3S/c1-4-45-36(44)33-32(26-20-46-29-10-6-5-9-25(26)29)31(35(43)41-30-11-7-8-17-38-30)21(2)39-34(33)23-12-14-24(15-13-23)42-22(3)40-27-19-37-18-16-28(27)42/h5-20,32,39H,4H2,1-3H3,(H,38,41,43)
InChIKeyNJUXDRGNJPWKHQ-UHFFFAOYSA-N
XLogP6.91
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (CID 15005375) is ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1csc2ccccc12.
What is the InChIKey of ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is NJUXDRGNJPWKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N6O3S/c1-4-45-36(44)33-32(26-20-46-29-10-6-5-9-25(26)29)31(35(43)41-30-11-7-8-17-38-30)21(2)39-34(33)23-12-14-24(15-13-23)42-22(3)40-27-19-37-18-16-28(27)42/h5-20,32,39H,4H2,1-3H3,(H,38,41,43).
What are the key properties of ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 626.74 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-benzothiophen-3-yl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15005375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).