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

C22H22N4O3S — CID 24769715

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCCC1)C2
InChIInChI=1S/C22H22N4O3S/c23-13-18-17-7-6-16(29-22(28)26-10-1-2-11-26)12-19(17)30-21(18)25-20(27)8-5-15-4-3-9-24-14-15/h3-5,8-9,14,16H,1-2,6-7,10-12H2,(H,25,27)/b8-5+
InChIKeyHYODWFIVVTWLCB-VMPITWQZSA-N
MW422.51 g/mol
LogP3.76
Rot. Bonds4

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate (PubChem CID 24769715) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 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] pyrrolidine-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] pyrrolidine-1-carboxylate
PubChem CID24769715
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCCC1)C2
InChIInChI=1S/C22H22N4O3S/c23-13-18-17-7-6-16(29-22(28)26-10-1-2-11-26)12-19(17)30-21(18)25-20(27)8-5-15-4-3-9-24-14-15/h3-5,8-9,14,16H,1-2,6-7,10-12H2,(H,25,27)/b8-5+
InChIKeyHYODWFIVVTWLCB-VMPITWQZSA-N
XLogP3.76
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.76
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] pyrrolidine-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] pyrrolidine-1-carboxylate (CID 24769715) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-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] pyrrolidine-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] pyrrolidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCCC1)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] pyrrolidine-1-carboxylate?
The InChIKey is HYODWFIVVTWLCB-VMPITWQZSA-N. The full InChI is InChI=1S/C22H22N4O3S/c23-13-18-17-7-6-16(29-22(28)26-10-1-2-11-26)12-19(17)30-21(18)25-20(27)8-5-15-4-3-9-24-14-15/h3-5,8-9,14,16H,1-2,6-7,10-12H2,(H,25,27)/b8-5+.
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] pyrrolidine-1-carboxylate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate has a molecular weight of 422.51 g/mol, XLogP of 3.76, 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] pyrrolidine-1-carboxylate is sourced from PubChem (CID 24769715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).