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

C23H24N4O4S — CID 24768958

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 4-hydroxypiperidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC(O)CC1)C2
InChIInChI=1S/C23H24N4O4S/c24-13-19-18-5-4-17(31-23(30)27-10-7-16(28)8-11-27)12-20(18)32-22(19)26-21(29)6-3-15-2-1-9-25-14-15/h1-3,6,9,14,16-17,28H,4-5,7-8,10-12H2,(H,26,29)/b6-3+
InChIKeyPZOFYBNSJSWRPH-ZZXKWVIFSA-N
MW452.54 g/mol
LogP3.12
Rot. Bonds4

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 4-hydroxypiperidine-1-carboxylate (PubChem CID 24768958) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 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] 4-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] 4-hydroxypiperidine-1-carboxylate
PubChem CID24768958
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 4-hydroxypiperidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC(O)CC1)C2
InChIInChI=1S/C23H24N4O4S/c24-13-19-18-5-4-17(31-23(30)27-10-7-16(28)8-11-27)12-20(18)32-22(19)26-21(29)6-3-15-2-1-9-25-14-15/h1-3,6,9,14,16-17,28H,4-5,7-8,10-12H2,(H,26,29)/b6-3+
InChIKeyPZOFYBNSJSWRPH-ZZXKWVIFSA-N
XLogP3.12
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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] 4-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] 4-hydroxypiperidine-1-carboxylate (CID 24768958) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 4-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] 4-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] 4-hydroxypiperidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC(O)CC1)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] 4-hydroxypiperidine-1-carboxylate?
The InChIKey is PZOFYBNSJSWRPH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H24N4O4S/c24-13-19-18-5-4-17(31-23(30)27-10-7-16(28)8-11-27)12-20(18)32-22(19)26-21(29)6-3-15-2-1-9-25-14-15/h1-3,6,9,14,16-17,28H,4-5,7-8,10-12H2,(H,26,29)/b6-3+.
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] 4-hydroxypiperidine-1-carboxylate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 4-hydroxypiperidine-1-carboxylate has a molecular weight of 452.54 g/mol, XLogP of 3.12, 4 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] 4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 24768958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).