[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate

C23H26N4O3S — CID 24768841

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C23H26N4O3S/c1-3-27(4-2)23(29)30-15-17-7-9-18-19(13-24)22(31-20(18)12-17)26-21(28)10-8-16-6-5-11-25-14-16/h5-6,8,10-11,14,17H,3-4,7,9,12,15H2,1-2H3,(H,26,28)/b10-8+
InChIKeyOOUQKIQQNOGXPT-CSKARUKUSA-N
MW438.55 g/mol
LogP4.25
Rot. Bonds7

About [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate (PubChem CID 24768841) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate.

Molecular Properties

Compound Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
PubChem CID24768841
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C23H26N4O3S/c1-3-27(4-2)23(29)30-15-17-7-9-18-19(13-24)22(31-20(18)12-17)26-21(28)10-8-16-6-5-11-25-14-16/h5-6,8,10-11,14,17H,3-4,7,9,12,15H2,1-2H3,(H,26,28)/b10-8+
InChIKeyOOUQKIQQNOGXPT-CSKARUKUSA-N
XLogP4.25
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate?
The IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate (CID 24768841) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate.
What is the SMILES notation for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate?
The canonical SMILES for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate is CCN(CC)C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1.
What is the InChIKey of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate?
The InChIKey is OOUQKIQQNOGXPT-CSKARUKUSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-3-27(4-2)23(29)30-15-17-7-9-18-19(13-24)22(31-20(18)12-17)26-21(28)10-8-16-6-5-11-25-14-16/h5-6,8,10-11,14,17H,3-4,7,9,12,15H2,1-2H3,(H,26,28)/b10-8+.
What are the key properties of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate has a molecular weight of 438.55 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate is sourced from PubChem (CID 24768841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).