[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

C28H31N3O3S — CID 58152345

IUPAC[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
SMILESCc1[nH]ncc1CCC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1
InChIInChI=1S/C28H31N3O3S/c1-18(21-6-4-3-5-7-21)12-23(32)14-27-25(15-29)24-10-8-20(13-26(24)35-27)17-34-28(33)11-9-22-16-30-31-19(22)2/h3-7,16,18,20H,8-14,17H2,1-2H3,(H,30,31)
InChIKeyOUGVXWOROFNNFF-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.24
Rot. Bonds10

About [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

[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 (PubChem CID 58152345) 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-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-4-yl)propanoate
PubChem CID58152345
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-(5-methyl-1H-pyrazol-4-yl)propanoate
SMILESCc1[nH]ncc1CCC(=O)OCC1CCc2c(sc(CC(=O)CC(C)c3ccccc3)c2C#N)C1
InChIInChI=1S/C28H31N3O3S/c1-18(21-6-4-3-5-7-21)12-23(32)14-27-25(15-29)24-10-8-20(13-26(24)35-27)17-34-28(33)11-9-22-16-30-31-19(22)2/h3-7,16,18,20H,8-14,17H2,1-2H3,(H,30,31)
InChIKeyOUGVXWOROFNNFF-UHFFFAOYSA-N
XLogP5.24
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[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-(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-(1,3-dimethylpyrazol-4-yl)propanoate
CID 58152443
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamate
CID 58152461

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-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-4-yl)propanoate (CID 58152345) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1[nH]ncc1CCC(=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-(5-methyl-1H-pyrazol-4-yl)propanoate?
The InChIKey is OUGVXWOROFNNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-18(21-6-4-3-5-7-21)12-23(32)14-27-25(15-29)24-10-8-20(13-26(24)35-27)17-34-28(33)11-9-22-16-30-31-19(22)2/h3-7,16,18,20H,8-14,17H2,1-2H3,(H,30,31).
What are the key properties of [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?
[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 has a molecular weight of 489.64 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 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-(5-methyl-1H-pyrazol-4-yl)propanoate is sourced from PubChem (CID 58152345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).