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

C22H22N4O4S — CID 24769714

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCOCC1)C2
InChIInChI=1S/C22H22N4O4S/c23-13-18-17-5-4-16(30-22(28)26-8-10-29-11-9-26)12-19(17)31-21(18)25-20(27)6-3-15-2-1-7-24-14-15/h1-3,6-7,14,16H,4-5,8-12H2,(H,25,27)/b6-3+
InChIKeyVRFHCQKNBHMODL-ZZXKWVIFSA-N
MW438.51 g/mol
LogP2.99
Rot. Bonds4

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate (PubChem CID 24769714) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 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] morpholine-4-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] morpholine-4-carboxylate
PubChem CID24769714
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCOCC1)C2
InChIInChI=1S/C22H22N4O4S/c23-13-18-17-5-4-16(30-22(28)26-8-10-29-11-9-26)12-19(17)31-21(18)25-20(27)6-3-15-2-1-7-24-14-15/h1-3,6-7,14,16H,4-5,8-12H2,(H,25,27)/b6-3+
InChIKeyVRFHCQKNBHMODL-ZZXKWVIFSA-N
XLogP2.99
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
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] morpholine-4-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] morpholine-4-carboxylate (CID 24769714) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-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] morpholine-4-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] morpholine-4-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCOCC1)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] morpholine-4-carboxylate?
The InChIKey is VRFHCQKNBHMODL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H22N4O4S/c23-13-18-17-5-4-16(30-22(28)26-8-10-29-11-9-26)12-19(17)31-21(18)25-20(27)6-3-15-2-1-7-24-14-15/h1-3,6-7,14,16H,4-5,8-12H2,(H,25,27)/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] morpholine-4-carboxylate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 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] morpholine-4-carboxylate is sourced from PubChem (CID 24769714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).