[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

C27H30N4O3S — CID 58152164

IUPAC[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
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CCc1cnn(C)c1)C2)c1cccnc1
InChIInChI=1S/C27H30N4O3S/c1-18(21-4-3-9-29-15-21)10-22(32)12-26-24(13-28)23-7-5-19(11-25(23)35-26)17-34-27(33)8-6-20-14-30-31(2)16-20/h3-4,9,14-16,18-19H,5-8,10-12,17H2,1-2H3
InChIKeyNMZJSFUQTSOIDC-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.33
Rot. Bonds10

About [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

[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 (PubChem CID 58152164) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 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 3-(1-methylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[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
PubChem CID58152164
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name[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
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CCc1cnn(C)c1)C2)c1cccnc1
InChIInChI=1S/C27H30N4O3S/c1-18(21-4-3-9-29-15-21)10-22(32)12-26-24(13-28)23-7-5-19(11-25(23)35-26)17-34-27(33)8-6-20-14-30-31(2)16-20/h3-4,9,14-16,18-19H,5-8,10-12,17H2,1-2H3
InChIKeyNMZJSFUQTSOIDC-UHFFFAOYSA-N
XLogP4.33
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl propanoate
CID 58152111
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(1-methylpyrazol-4-yl)methyl]carbamate
CID 58152152
[(6S)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate
CID 58152157
[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-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-phenylbutanoate
CID 58152182
[3-Cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate
CID 58152185
[3-cyano-2-(2-oxo-4-pyridin-2-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-ethylpyrazol-3-yl)methyl]carbamate
CID 58152186
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-cyclopropylacetate
CID 58152189
[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
[(6R)-3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate
CID 58152200
[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

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 3-(1-methylpyrazol-4-yl)propanoate?
The IUPAC name of [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) is [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.
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 3-(1-methylpyrazol-4-yl)propanoate?
The canonical SMILES for [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 is CC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CCc1cnn(C)c1)C2)c1cccnc1.
What is the InChIKey of [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?
The InChIKey is NMZJSFUQTSOIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-18(21-4-3-9-29-15-21)10-22(32)12-26-24(13-28)23-7-5-19(11-25(23)35-26)17-34-27(33)8-6-20-14-30-31(2)16-20/h3-4,9,14-16,18-19H,5-8,10-12,17H2,1-2H3.
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 3-(1-methylpyrazol-4-yl)propanoate?
[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 has a molecular weight of 490.63 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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 3-(1-methylpyrazol-4-yl)propanoate is sourced from PubChem (CID 58152164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).