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

C22H22N4O4S — CID 24768836

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypyrrolidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC(O)C1)C2
InChIInChI=1S/C22H22N4O4S/c23-11-18-17-5-4-16(30-22(29)26-9-7-15(27)13-26)10-19(17)31-21(18)25-20(28)6-3-14-2-1-8-24-12-14/h1-3,6,8,12,15-16,27H,4-5,7,9-10,13H2,(H,25,28)/b6-3+
InChIKeyPRPITLWQRAGRCO-ZZXKWVIFSA-N
MW438.51 g/mol
LogP2.73
Rot. Bonds4

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypyrrolidine-1-carboxylate (PubChem CID 24768836) 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] 3-hydroxypyrrolidine-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] 3-hydroxypyrrolidine-1-carboxylate
PubChem CID24768836
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] 3-hydroxypyrrolidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC(O)C1)C2
InChIInChI=1S/C22H22N4O4S/c23-11-18-17-5-4-16(30-22(29)26-9-7-15(27)13-26)10-19(17)31-21(18)25-20(28)6-3-14-2-1-8-24-12-14/h1-3,6,8,12,15-16,27H,4-5,7,9-10,13H2,(H,25,28)/b6-3+
InChIKeyPRPITLWQRAGRCO-ZZXKWVIFSA-N
XLogP2.73
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.73
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] 3-hydroxypyrrolidine-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] 3-hydroxypyrrolidine-1-carboxylate (CID 24768836) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypyrrolidine-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] 3-hydroxypyrrolidine-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] 3-hydroxypyrrolidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC(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] 3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is PRPITLWQRAGRCO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H22N4O4S/c23-11-18-17-5-4-16(30-22(29)26-9-7-15(27)13-26)10-19(17)31-21(18)25-20(28)6-3-14-2-1-8-24-12-14/h1-3,6,8,12,15-16,27H,4-5,7,9-10,13H2,(H,25,28)/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] 3-hydroxypyrrolidine-1-carboxylate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 2.73, 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] 3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 24768836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).