ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate

C28H26N4O4S — CID 138506025

IUPACethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cn[nH]c2CCc2ccncc2)c2ccsc12
InChIInChI=1S/C28H26N4O4S/c1-2-35-28(34)24-25(36-18-20-6-4-3-5-7-20)27(33)32(23-12-15-37-26(23)24)17-21-16-30-31-22(21)9-8-19-10-13-29-14-11-19/h3-7,10-16H,2,8-9,17-18H2,1H3,(H,30,31)
InChIKeyVVDBEVKMBCPRPU-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.77
Rot. Bonds10

About ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate

ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate (PubChem CID 138506025) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate
PubChem CID138506025
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC Nameethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cn[nH]c2CCc2ccncc2)c2ccsc12
InChIInChI=1S/C28H26N4O4S/c1-2-35-28(34)24-25(36-18-20-6-4-3-5-7-20)27(33)32(23-12-15-37-26(23)24)17-21-16-30-31-22(21)9-8-19-10-13-29-14-11-19/h3-7,10-16H,2,8-9,17-18H2,1H3,(H,30,31)
InChIKeyVVDBEVKMBCPRPU-UHFFFAOYSA-N
XLogP4.77
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate with MolForge

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Related Compounds

ethyl 4-ethyl-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
CID 138512675
ethyl 5-oxo-6-phenylmethoxy-4-(piperidin-4-ylmethyl)thieno[3,2-b]pyridine-7-carboxylate
CID 138506103
ethyl 4-[(4-aminophenyl)methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
CID 164820266
ethyl 6-butoxy-5-oxo-4-[(8-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)methyl]thieno[3,2-b]pyridine-7-carboxylate;6-hydroxy-5-oxo-4-[(8-pyridin-4-ylimidazo[1,2-a]pyridin-3-yl)methyl]thieno[3,2-b]pyridine-7-carboxylic acid;methane
CID 165007544
7-acetyl-6-methoxy-4-(2-phenylethyl)thieno[3,2-b]pyridin-5-one
CID 164950352
ethyl 1-benzyl-4-hydroxy-2-oxo-7-phenylmethoxyquinoline-3-carboxylate
CID 90796257
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
ethyl 3-oxo-5-(2-phenylethyl)-1,2-dihydropyrazole-4-carboxylate
CID 11129045
6-hydroxy-4-[[5-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1H-pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 138506074
ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
CID 87255401
2-(4-ethoxycarbonyl-6-methyl-2-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid
CID 122441506
2-(6-chloro-5-ethoxycarbonyl-2-methyl-4-phenylmethoxy-3-pyridinyl)acetic acid
CID 169250757

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate (CID 138506025) is ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate is CCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cn[nH]c2CCc2ccncc2)c2ccsc12.
What is the InChIKey of ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is VVDBEVKMBCPRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-2-35-28(34)24-25(36-18-20-6-4-3-5-7-20)27(33)32(23-12-15-37-26(23)24)17-21-16-30-31-22(21)9-8-19-10-13-29-14-11-19/h3-7,10-16H,2,8-9,17-18H2,1H3,(H,30,31).
What are the key properties of ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate?
ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 514.61 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-6-phenylmethoxy-4-[[5-(2-pyridin-4-ylethyl)-1H-pyrazol-4-yl]methyl]thieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 138506025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).