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

C24H26N4O4S — CID 24768903

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CCCC(O)C1)C2
InChIInChI=1S/C24H26N4O4S/c25-12-20-19-7-5-17(15-32-24(31)28-10-2-4-18(29)14-28)11-21(19)33-23(20)27-22(30)8-6-16-3-1-9-26-13-16/h1,3,6,8-9,13,17-18,29H,2,4-5,7,10-11,14-15H2,(H,27,30)/b8-6+
InChIKeyOBFMAEACBVDUQG-SOFGYWHQSA-N
MW466.56 g/mol
LogP3.36
Rot. Bonds5

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate (PubChem CID 24768903) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 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 3-hydroxypiperidine-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 3-hydroxypiperidine-1-carboxylate
PubChem CID24768903
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CCCC(O)C1)C2
InChIInChI=1S/C24H26N4O4S/c25-12-20-19-7-5-17(15-32-24(31)28-10-2-4-18(29)14-28)11-21(19)33-23(20)27-22(30)8-6-16-3-1-9-26-13-16/h1,3,6,8-9,13,17-18,29H,2,4-5,7,10-11,14-15H2,(H,27,30)/b8-6+
InChIKeyOBFMAEACBVDUQG-SOFGYWHQSA-N
XLogP3.36
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]methyl 3-hydroxypiperidine-1-carboxylate with MolForge

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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 3-hydroxypiperidine-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 3-hydroxypiperidine-1-carboxylate (CID 24768903) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-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 3-hydroxypiperidine-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 3-hydroxypiperidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CCCC(O)C1)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 3-hydroxypiperidine-1-carboxylate?
The InChIKey is OBFMAEACBVDUQG-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H26N4O4S/c25-12-20-19-7-5-17(15-32-24(31)28-10-2-4-18(29)14-28)11-21(19)33-23(20)27-22(30)8-6-16-3-1-9-26-13-16/h1,3,6,8-9,13,17-18,29H,2,4-5,7,10-11,14-15H2,(H,27,30)/b8-6+.
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]methyl 3-hydroxypiperidine-1-carboxylate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-hydroxypiperidine-1-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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 3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 24768903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).