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

C23H22N4O3S — CID 24768902

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CC=CC1)C2
InChIInChI=1S/C23H22N4O3S/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/h1-4,6,8-9,14,17H,5,7,10-12,15H2,(H,26,28)/b8-6+
InChIKeyBLFKTEXCWMECKH-SOFGYWHQSA-N
MW434.52 g/mol
LogP3.78
Rot. Bonds5

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate (PubChem CID 24768902) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 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 2,5-dihydropyrrole-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 2,5-dihydropyrrole-1-carboxylate
PubChem CID24768902
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CC=CC1)C2
InChIInChI=1S/C23H22N4O3S/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/h1-4,6,8-9,14,17H,5,7,10-12,15H2,(H,26,28)/b8-6+
InChIKeyBLFKTEXCWMECKH-SOFGYWHQSA-N
XLogP3.78
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 2,5-dihydropyrrole-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 2,5-dihydropyrrole-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 2,5-dihydropyrrole-1-carboxylate (CID 24768902) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-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 2,5-dihydropyrrole-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 2,5-dihydropyrrole-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CC=CC1)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 2,5-dihydropyrrole-1-carboxylate?
The InChIKey is BLFKTEXCWMECKH-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H22N4O3S/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/h1-4,6,8-9,14,17H,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 2,5-dihydropyrrole-1-carboxylate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2,5-dihydropyrrole-1-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 3.78, 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 2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 24768902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).