[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

C28H31N3O3S — CID 58152179

IUPAC[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
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CCc1cccn1C)C2)c1cccnc1
InChIInChI=1S/C28H31N3O3S/c1-19(21-5-3-11-30-17-21)13-23(32)15-27-25(16-29)24-9-7-20(14-26(24)35-27)18-34-28(33)10-8-22-6-4-12-31(22)2/h3-6,11-12,17,19-20H,7-10,13-15,18H2,1-2H3
InChIKeyZFCZGXSXFSMPJU-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.94
Rot. Bonds10

About [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

[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 (PubChem CID 58152179) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 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-methylpyrrol-2-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-methylpyrrol-2-yl)propanoate
PubChem CID58152179
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name[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
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CCc1cccn1C)C2)c1cccnc1
InChIInChI=1S/C28H31N3O3S/c1-19(21-5-3-11-30-17-21)13-23(32)15-27-25(16-29)24-9-7-20(14-26(24)35-27)18-34-28(33)10-8-22-6-4-12-31(22)2/h3-6,11-12,17,19-20H,7-10,13-15,18H2,1-2H3
InChIKeyZFCZGXSXFSMPJU-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-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1-methylpyrrol-2-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 3-fluoroazetidine-1-carboxylate
CID 58152260
Ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfanylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate
CID 68858763
Ethyl 2-[6-cyano-3-[[3-(4-fluorophenyl)sulfinylthiophen-2-yl]methyl]-2-methylindolizin-1-yl]acetate
CID 68859249
[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
[3-Cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate
CID 58152124
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate
CID 58152140
[(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-methylpyrazol-4-yl)propanoate
CID 58152164
[3-cyano-2-(2-oxo-4-phenylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 58152169

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-methylpyrrol-2-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-methylpyrrol-2-yl)propanoate (CID 58152179) is [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.
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-methylpyrrol-2-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-methylpyrrol-2-yl)propanoate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(COC(=O)CCc1cccn1C)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-methylpyrrol-2-yl)propanoate?
The InChIKey is ZFCZGXSXFSMPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-19(21-5-3-11-30-17-21)13-23(32)15-27-25(16-29)24-9-7-20(14-26(24)35-27)18-34-28(33)10-8-22-6-4-12-31(22)2/h3-6,11-12,17,19-20H,7-10,13-15,18H2,1-2H3.
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-methylpyrrol-2-yl)propanoate?
[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 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-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-(1-methylpyrrol-2-yl)propanoate is sourced from PubChem (CID 58152179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).