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

C23H24N4O3S — CID 24769716

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CCCC1)C2
InChIInChI=1S/C23H24N4O3S/c24-13-19-18-7-5-17(15-30-23(29)27-10-1-2-11-27)12-20(18)31-22(19)26-21(28)8-6-16-4-3-9-25-14-16/h3-4,6,8-9,14,17H,1-2,5,7,10-12,15H2,(H,26,28)/b8-6+
InChIKeyGIVAEWDHKJJHCE-SOFGYWHQSA-N
MW436.54 g/mol
LogP4.00
Rot. Bonds5

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate (PubChem CID 24769716) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 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 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]methyl pyrrolidine-1-carboxylate
PubChem CID24769716
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CCCC1)C2
InChIInChI=1S/C23H24N4O3S/c24-13-19-18-7-5-17(15-30-23(29)27-10-1-2-11-27)12-20(18)31-22(19)26-21(28)8-6-16-4-3-9-25-14-16/h3-4,6,8-9,14,17H,1-2,5,7,10-12,15H2,(H,26,28)/b8-6+
InChIKeyGIVAEWDHKJJHCE-SOFGYWHQSA-N
XLogP4.00
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.00
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]methyl 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]methyl pyrrolidine-1-carboxylate (CID 24769716) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl 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]methyl pyrrolidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=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]methyl pyrrolidine-1-carboxylate?
The InChIKey is GIVAEWDHKJJHCE-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H24N4O3S/c24-13-19-18-7-5-17(15-30-23(29)27-10-1-2-11-27)12-20(18)31-22(19)26-21(28)8-6-16-4-3-9-25-14-16/h3-4,6,8-9,14,17H,1-2,5,7,10-12,15H2,(H,26,28)/b8-6+.
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 pyrrolidine-1-carboxylate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate has a molecular weight of 436.54 g/mol, XLogP of 4.00, 5 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]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 24769716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).