[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate

C21H24N4O3S — CID 58152149

IUPAC[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCC1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1
InChIInChI=1S/C21H24N4O3S/c1-2-24-21(27)28-13-15-5-7-16-17(11-22)20(29-18(16)10-15)25-19(26)8-6-14-4-3-9-23-12-14/h3-4,9,12,15H,2,5-8,10,13H2,1H3,(H,24,27)(H,25,26)
InChIKeyZQYPVPPPICNNBX-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.44
Rot. Bonds7

About [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate

[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate (PubChem CID 58152149) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate
PubChem CID58152149
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCC1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1
InChIInChI=1S/C21H24N4O3S/c1-2-24-21(27)28-13-15-5-7-16-17(11-22)20(29-18(16)10-15)25-19(26)8-6-14-4-3-9-23-12-14/h3-4,9,12,15H,2,5-8,10,13H2,1H3,(H,24,27)(H,25,26)
InChIKeyZQYPVPPPICNNBX-UHFFFAOYSA-N
XLogP3.44
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate?
The IUPAC name of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate (CID 58152149) is [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate.
What is the SMILES notation for [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate?
The canonical SMILES for [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate is CCNC(=O)OCC1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1.
What is the InChIKey of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate?
The InChIKey is ZQYPVPPPICNNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-2-24-21(27)28-13-15-5-7-16-17(11-22)20(29-18(16)10-15)25-19(26)8-6-14-4-3-9-23-12-14/h3-4,9,12,15H,2,5-8,10,13H2,1H3,(H,24,27)(H,25,26).
What are the key properties of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate?
[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate has a molecular weight of 412.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 58152149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).