[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate

C23H26N2O3S — CID 58152111

IUPAC[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate
SMILESCCC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3cccnc3)c2C#N)C1
InChIInChI=1S/C23H26N2O3S/c1-3-23(27)28-14-16-6-7-19-20(12-24)22(29-21(19)10-16)11-18(26)9-15(2)17-5-4-8-25-13-17/h4-5,8,13,15-16H,3,6-7,9-11,14H2,1-2H3
InChIKeyLMALJHKMVUZTIY-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.38
Rot. Bonds8

About [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate

[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate (PubChem CID 58152111) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate.

Molecular Properties

Compound Name[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate
PubChem CID58152111
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate
SMILESCCC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3cccnc3)c2C#N)C1
InChIInChI=1S/C23H26N2O3S/c1-3-23(27)28-14-16-6-7-19-20(12-24)22(29-21(19)10-16)11-18(26)9-15(2)17-5-4-8-25-13-17/h4-5,8,13,15-16H,3,6-7,9-11,14H2,1-2H3
InChIKeyLMALJHKMVUZTIY-UHFFFAOYSA-N
XLogP4.38
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate with MolForge

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Related Compounds

(3R)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid
CID 122582252
(3S)-3-[7-(4-cyanophenyl)thieno[3,2-c]pyridin-2-yl]butanoic acid
CID 122582257
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate
CID 58152260
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate
CID 58152456
Ethyl 3-(2,5-dipyridin-4-ylthiophen-3-yl)propanoate
CID 12112788
2-(Pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
CID 14071623
Methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate
CID 15730135
Methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate
CID 15730137
2-(2-Pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
CID 20033431
3-Methyl-2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
CID 20033432
Ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate
CID 23585316
Ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate
CID 23585366

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate?
The IUPAC name of [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate (CID 58152111) is [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate.
What is the SMILES notation for [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate?
The canonical SMILES for [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate is CCC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3cccnc3)c2C#N)C1.
What is the InChIKey of [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate?
The InChIKey is LMALJHKMVUZTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-23(27)28-14-16-6-7-19-20(12-24)22(29-21(19)10-16)11-18(26)9-15(2)17-5-4-8-25-13-17/h4-5,8,13,15-16H,3,6-7,9-11,14H2,1-2H3.
What are the key properties of [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate?
[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate has a molecular weight of 410.54 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate is sourced from PubChem (CID 58152111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).