ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate

C26H22N2O3S — CID 139652036

IUPACethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(-c3ccccc3C#N)cc2)c2sc(CC)cc2c1=O
InChIInChI=1S/C26H22N2O3S/c1-3-20-13-22-24(29)23(26(30)31-4-2)16-28(25(22)32-20)15-17-9-11-18(12-10-17)21-8-6-5-7-19(21)14-27/h5-13,16H,3-4,15H2,1-2H3
InChIKeyNAKXZCRBJUYVQH-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.39
Rot. Bonds6

About ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate

ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate (PubChem CID 139652036) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate
PubChem CID139652036
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Nameethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(-c3ccccc3C#N)cc2)c2sc(CC)cc2c1=O
InChIInChI=1S/C26H22N2O3S/c1-3-20-13-22-24(29)23(26(30)31-4-2)16-28(25(22)32-20)15-17-9-11-18(12-10-17)21-8-6-5-7-19(21)14-27/h5-13,16H,3-4,15H2,1-2H3
InChIKeyNAKXZCRBJUYVQH-UHFFFAOYSA-N
XLogP5.39
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate with MolForge

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Related Compounds

2-[4-[[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351828
2-[4-[[3-[4-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethyl-2-oxobutyl]-6-ethyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351764
2-[4-[[6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351461
[7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-6-oxo-5-(2-phenylethyl)thieno[2,3-b]pyridin-4-yl] trifluoromethanesulfonate
CID 59351822
ethyl 2-(chloromethyl)-3-[[4-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654664
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-methoxybenzimidazole-4-carboxylate
CID 22596778
ethyl 3-(N-acetylanilino)-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-4-carboxylate
CID 54768658
2-[4-[[6-ethyl-3-[2-(1-methylbenzimidazol-2-yl)-2-oxoethyl]-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]methyl]phenyl]benzonitrile
CID 59351655
ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
CID 15338344
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
CID 15050577
ethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-2-(methoxymethyl)benzimidazole-4-carboxylate
CID 67792921

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate (CID 139652036) is ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cn(Cc2ccc(-c3ccccc3C#N)cc2)c2sc(CC)cc2c1=O.
What is the InChIKey of ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate?
The InChIKey is NAKXZCRBJUYVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-3-20-13-22-24(29)23(26(30)31-4-2)16-28(25(22)32-20)15-17-9-11-18(12-10-17)21-8-6-5-7-19(21)14-27/h5-13,16H,3-4,15H2,1-2H3.
What are the key properties of ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate?
ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[4-(2-cyanophenyl)phenyl]methyl]-2-ethyl-4-oxothieno[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 139652036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).