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

C23H24N4O4S — CID 24769067

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methoxyazetidine-1-carboxylate
SMILESCOC1CN(C(=O)OCC2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)C1
InChIInChI=1S/C23H24N4O4S/c1-30-17-12-27(13-17)23(29)31-14-16-4-6-18-19(10-24)22(32-20(18)9-16)26-21(28)7-5-15-3-2-8-25-11-15/h2-3,5,7-8,11,16-17H,4,6,9,12-14H2,1H3,(H,26,28)/b7-5+
InChIKeyVAIAYIDJVROISQ-FNORWQNLSA-N
MW452.54 g/mol
LogP3.24
Rot. Bonds6

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methoxyazetidine-1-carboxylate (PubChem CID 24769067) 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]methyl 3-methoxyazetidine-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]methyl 3-methoxyazetidine-1-carboxylate
PubChem CID24769067
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]methyl 3-methoxyazetidine-1-carboxylate
SMILESCOC1CN(C(=O)OCC2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)C1
InChIInChI=1S/C23H24N4O4S/c1-30-17-12-27(13-17)23(29)31-14-16-4-6-18-19(10-24)22(32-20(18)9-16)26-21(28)7-5-15-3-2-8-25-11-15/h2-3,5,7-8,11,16-17H,4,6,9,12-14H2,1H3,(H,26,28)/b7-5+
InChIKeyVAIAYIDJVROISQ-FNORWQNLSA-N
XLogP3.24
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methoxyazetidine-1-carboxylate with MolForge

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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]methyl 3-methoxyazetidine-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]methyl 3-methoxyazetidine-1-carboxylate (CID 24769067) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methoxyazetidine-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]methyl 3-methoxyazetidine-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]methyl 3-methoxyazetidine-1-carboxylate is COC1CN(C(=O)OCC2CCc3c(sc(NC(=O)/C=C/c4cccnc4)c3C#N)C2)C1.
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]methyl 3-methoxyazetidine-1-carboxylate?
The InChIKey is VAIAYIDJVROISQ-FNORWQNLSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-30-17-12-27(13-17)23(29)31-14-16-4-6-18-19(10-24)22(32-20(18)9-16)26-21(28)7-5-15-3-2-8-25-11-15/h2-3,5,7-8,11,16-17H,4,6,9,12-14H2,1H3,(H,26,28)/b7-5+.
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]methyl 3-methoxyazetidine-1-carboxylate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-methoxyazetidine-1-carboxylate has a molecular weight of 452.54 g/mol, XLogP of 3.24, 6 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]methyl 3-methoxyazetidine-1-carboxylate is sourced from PubChem (CID 24769067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).