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

C29H30N2O3S — CID 58152335

IUPAC[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CCc1ccccn1)C2)c1ccccc1
InChIInChI=1S/C29H30N2O3S/c1-20(22-7-3-2-4-8-22)15-24(32)17-28-26(18-30)25-12-10-21(16-27(25)35-28)19-34-29(33)13-11-23-9-5-6-14-31-23/h2-9,14,20-21H,10-13,15-17,19H2,1H3
InChIKeyQETQPPVADRUXSA-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.60
Rot. Bonds10

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate (PubChem CID 58152335) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Name[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate
PubChem CID58152335
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Name[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CCc1ccccn1)C2)c1ccccc1
InChIInChI=1S/C29H30N2O3S/c1-20(22-7-3-2-4-8-22)15-24(32)17-28-26(18-30)25-12-10-21(16-27(25)35-28)19-34-29(33)13-11-23-9-5-6-14-31-23/h2-9,14,20-21H,10-13,15-17,19H2,1H3
InChIKeyQETQPPVADRUXSA-UHFFFAOYSA-N
XLogP5.60
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-(thiophen-2-yl)pyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432712
(3R,3aS,4S,4aR,8aS,9aR,E)-3-methyl-4-(2-(5-(thiophen-3-yl)pyridin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432714
3-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-5-ethyl-3,6-dimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 70687424
2-[6-[(E)-2-[(3R,3aS,4S,5R,6S,7aR)-3,5,6-trimethyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 24888604
[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
Ethyl 3-pyridin-2-yl-3-thiophen-3-ylpropanoate
CID 11021653
Methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate
CID 15730135
3-Methyl-2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
CID 20033432
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl azetidine-1-carboxylate
CID 58152103
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-cyclobutylacetate
CID 58152105
[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 58152106
[3-Cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate
CID 58152111

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate?
The IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate (CID 58152335) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate.
What is the SMILES notation for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate?
The canonical SMILES for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CCc1ccccn1)C2)c1ccccc1.
What is the InChIKey of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate?
The InChIKey is QETQPPVADRUXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-20(22-7-3-2-4-8-22)15-24(32)17-28-26(18-30)25-12-10-21(16-27(25)35-28)19-34-29(33)13-11-23-9-5-6-14-31-23/h2-9,14,20-21H,10-13,15-17,19H2,1H3.
What are the key properties of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate?
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate has a molecular weight of 486.64 g/mol, XLogP of 5.60, 10 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-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate is sourced from PubChem (CID 58152335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).