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

C29H33N3O3S — CID 58152443

IUPAC[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)cc1CCC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1
InChIInChI=1S/C29H33N3O3S/c1-19(22-7-5-4-6-8-22)13-24(33)15-28-26(16-30)25-11-9-21(14-27(25)36-28)18-35-29(34)12-10-23-17-32(3)31-20(23)2/h4-8,17,19,21H,9-15,18H2,1-3H3
InChIKeyFTMUSGQGKNKGSZ-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.25
Rot. Bonds10

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

[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate (PubChem CID 58152443) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate
PubChem CID58152443
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate
SMILESCc1nn(C)cc1CCC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1
InChIInChI=1S/C29H33N3O3S/c1-19(22-7-5-4-6-8-22)13-24(33)15-28-26(16-30)25-11-9-21(14-27(25)36-28)18-35-29(34)12-10-23-17-32(3)31-20(23)2/h4-8,17,19,21H,9-15,18H2,1-3H3
InChIKeyFTMUSGQGKNKGSZ-UHFFFAOYSA-N
XLogP5.25
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.25
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-(1,3-dimethylpyrazol-4-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-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-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]methyl 3-(5-methyl-1H-pyrazol-4-yl)propanoate
CID 58152345
[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-methylpyrazol-3-yl)propanoate
CID 58152391
[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
[3-Cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1-methylpyrrol-2-yl)propanoate
CID 58152493
[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1,3-dimethylpyrazol-4-yl)methyl]carbamate
CID 66942935

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-(1,3-dimethylpyrazol-4-yl)propanoate?
The IUPAC name of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate (CID 58152443) is [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1,3-dimethylpyrazol-4-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-(1,3-dimethylpyrazol-4-yl)propanoate?
The canonical SMILES for [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate is Cc1nn(C)cc1CCC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1.
What is the InChIKey of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate?
The InChIKey is FTMUSGQGKNKGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-19(22-7-5-4-6-8-22)13-24(33)15-28-26(16-30)25-11-9-21(14-27(25)36-28)18-35-29(34)12-10-23-17-32(3)31-20(23)2/h4-8,17,19,21H,9-15,18H2,1-3H3.
What are the key properties of [3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate?
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate has a molecular weight of 503.67 g/mol, XLogP of 5.25, 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-(1,3-dimethylpyrazol-4-yl)propanoate is sourced from PubChem (CID 58152443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).