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

C23H24N4O3S — CID 24769009

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] piperidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCCCC1)C2
InChIInChI=1S/C23H24N4O3S/c24-14-19-18-8-7-17(30-23(29)27-11-2-1-3-12-27)13-20(18)31-22(19)26-21(28)9-6-16-5-4-10-25-15-16/h4-6,9-10,15,17H,1-3,7-8,11-13H2,(H,26,28)/b9-6+
InChIKeyOEOSVEXYOXMLEG-RMKNXTFCSA-N
MW436.54 g/mol
LogP4.15
Rot. Bonds4

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] piperidine-1-carboxylate (PubChem CID 24769009) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 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] piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] piperidine-1-carboxylate
PubChem CID24769009
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] piperidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCCCC1)C2
InChIInChI=1S/C23H24N4O3S/c24-14-19-18-8-7-17(30-23(29)27-11-2-1-3-12-27)13-20(18)31-22(19)26-21(28)9-6-16-5-4-10-25-15-16/h4-6,9-10,15,17H,1-3,7-8,11-13H2,(H,26,28)/b9-6+
InChIKeyOEOSVEXYOXMLEG-RMKNXTFCSA-N
XLogP4.15
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] piperidine-1-carboxylate?
The IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] piperidine-1-carboxylate (CID 24769009) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] piperidine-1-carboxylate.
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] piperidine-1-carboxylate?
The canonical SMILES for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] piperidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCCCC1)C2.
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] piperidine-1-carboxylate?
The InChIKey is OEOSVEXYOXMLEG-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H24N4O3S/c24-14-19-18-8-7-17(30-23(29)27-11-2-1-3-12-27)13-20(18)31-22(19)26-21(28)9-6-16-5-4-10-25-15-16/h4-6,9-10,15,17H,1-3,7-8,11-13H2,(H,26,28)/b9-6+.
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] piperidine-1-carboxylate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] piperidine-1-carboxylate has a molecular weight of 436.54 g/mol, XLogP of 4.15, 4 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] piperidine-1-carboxylate is sourced from PubChem (CID 24769009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).