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

C24H26N4O3S — CID 24768899

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CCCCC1)C2
InChIInChI=1S/C24H26N4O3S/c25-14-20-19-8-6-18(16-31-24(30)28-11-2-1-3-12-28)13-21(19)32-23(20)27-22(29)9-7-17-5-4-10-26-15-17/h4-5,7,9-10,15,18H,1-3,6,8,11-13,16H2,(H,27,29)/b9-7+
InChIKeyWYEVEOUKWQKJRA-VQHVLOKHSA-N
MW450.56 g/mol
LogP4.39
Rot. Bonds5

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate (PubChem CID 24768899) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 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 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]methyl piperidine-1-carboxylate
PubChem CID24768899
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CCCCC1)C2
InChIInChI=1S/C24H26N4O3S/c25-14-20-19-8-6-18(16-31-24(30)28-11-2-1-3-12-28)13-21(19)32-23(20)27-22(29)9-7-17-5-4-10-26-15-17/h4-5,7,9-10,15,18H,1-3,6,8,11-13,16H2,(H,27,29)/b9-7+
InChIKeyWYEVEOUKWQKJRA-VQHVLOKHSA-N
XLogP4.39
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.39
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 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]methyl piperidine-1-carboxylate (CID 24768899) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl 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]methyl piperidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=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]methyl piperidine-1-carboxylate?
The InChIKey is WYEVEOUKWQKJRA-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H26N4O3S/c25-14-20-19-8-6-18(16-31-24(30)28-11-2-1-3-12-28)13-21(19)32-23(20)27-22(29)9-7-17-5-4-10-26-15-17/h4-5,7,9-10,15,18H,1-3,6,8,11-13,16H2,(H,27,29)/b9-7+.
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 piperidine-1-carboxylate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl piperidine-1-carboxylate has a molecular weight of 450.56 g/mol, XLogP of 4.39, 5 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 piperidine-1-carboxylate is sourced from PubChem (CID 24768899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).