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

C21H20N4O3S — CID 24768840

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC1)C2
InChIInChI=1S/C21H20N4O3S/c22-12-17-16-6-5-15(28-21(27)25-9-2-10-25)11-18(16)29-20(17)24-19(26)7-4-14-3-1-8-23-13-14/h1,3-4,7-8,13,15H,2,5-6,9-11H2,(H,24,26)/b7-4+
InChIKeyWXIANDQITGHFBR-QPJJXVBHSA-N
MW408.48 g/mol
LogP3.37
Rot. Bonds4

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate (PubChem CID 24768840) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 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] azetidine-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] azetidine-1-carboxylate
PubChem CID24768840
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC1)C2
InChIInChI=1S/C21H20N4O3S/c22-12-17-16-6-5-15(28-21(27)25-9-2-10-25)11-18(16)29-20(17)24-19(26)7-4-14-3-1-8-23-13-14/h1,3-4,7-8,13,15H,2,5-6,9-11H2,(H,24,26)/b7-4+
InChIKeyWXIANDQITGHFBR-QPJJXVBHSA-N
XLogP3.37
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.37
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] azetidine-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] azetidine-1-carboxylate (CID 24768840) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-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] azetidine-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] azetidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CCC1)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] azetidine-1-carboxylate?
The InChIKey is WXIANDQITGHFBR-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-12-17-16-6-5-15(28-21(27)25-9-2-10-25)11-18(16)29-20(17)24-19(26)7-4-14-3-1-8-23-13-14/h1,3-4,7-8,13,15H,2,5-6,9-11H2,(H,24,26)/b7-4+.
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] azetidine-1-carboxylate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] azetidine-1-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 3.37, 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] azetidine-1-carboxylate is sourced from PubChem (CID 24768840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).