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

C28H31N3O3S — CID 58152391

IUPAC[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CCc1ccnn1C)C2)c1ccccc1
InChIInChI=1S/C28H31N3O3S/c1-19(21-6-4-3-5-7-21)14-23(32)16-27-25(17-29)24-10-8-20(15-26(24)35-27)18-34-28(33)11-9-22-12-13-30-31(22)2/h3-7,12-13,19-20H,8-11,14-16,18H2,1-2H3
InChIKeyNOFFCLKQFMJTIG-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.94
Rot. Bonds10

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate (PubChem CID 58152391) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate.

Molecular Properties

Compound Name[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate
PubChem CID58152391
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CCc1ccnn1C)C2)c1ccccc1
InChIInChI=1S/C28H31N3O3S/c1-19(21-6-4-3-5-7-21)14-23(32)16-27-25(17-29)24-10-8-20(15-26(24)35-27)18-34-28(33)11-9-22-12-13-30-31(22)2/h3-7,12-13,19-20H,8-11,14-16,18H2,1-2H3
InChIKeyNOFFCLKQFMJTIG-UHFFFAOYSA-N
XLogP4.94
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[3-Cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1-methylpyrazol-4-yl)propanoate
CID 58152164
[3-Cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1-methylpyrrol-2-yl)propanoate
CID 58152179
[3-Cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-ethylpyrazol-3-yl)propanoate
CID 58152192
[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
CID 58152215
[3-Cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)butanoate
CID 58152234
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 58152286
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[1-(2-methylpyrazol-3-yl)ethyl]carbamate
CID 58152309
[3-Cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-pyridin-2-ylpropanoate
CID 58152335
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(5-methyl-1H-pyrazol-4-yl)propanoate
CID 58152345
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate
CID 58152356
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
CID 58152390
[3-Cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2,5-dimethylpyrazol-3-yl)propanoate
CID 58152399

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-(2-methylpyrazol-3-yl)propanoate?
The IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate (CID 58152391) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate.
What is the SMILES notation for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate?
The canonical SMILES for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CCc1ccnn1C)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-(2-methylpyrazol-3-yl)propanoate?
The InChIKey is NOFFCLKQFMJTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-19(21-6-4-3-5-7-21)14-23(32)16-27-25(17-29)24-10-8-20(15-26(24)35-27)18-34-28(33)11-9-22-12-13-30-31(22)2/h3-7,12-13,19-20H,8-11,14-16,18H2,1-2H3.
What are the key properties of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate?
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(2-methylpyrazol-3-yl)propanoate has a molecular weight of 489.64 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-(2-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 58152391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).