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

C22H21FN4O3S — CID 70794785

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CC(F)C1)C2
InChIInChI=1S/C22H21FN4O3S/c23-16-11-27(12-16)22(29)30-13-15-3-5-17-18(9-24)21(31-19(17)8-15)26-20(28)6-4-14-2-1-7-25-10-14/h1-2,4,6-7,10,15-16H,3,5,8,11-13H2,(H,26,28)/b6-4+
InChIKeyWOFRLPOOKGYBSC-GQCTYLIASA-N
MW440.50 g/mol
LogP3.56
Rot. Bonds5

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

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate (PubChem CID 70794785) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 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-fluoroazetidine-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-fluoroazetidine-1-carboxylate
PubChem CID70794785
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CC(F)C1)C2
InChIInChI=1S/C22H21FN4O3S/c23-16-11-27(12-16)22(29)30-13-15-3-5-17-18(9-24)21(31-19(17)8-15)26-20(28)6-4-14-2-1-7-25-10-14/h1-2,4,6-7,10,15-16H,3,5,8,11-13H2,(H,26,28)/b6-4+
InChIKeyWOFRLPOOKGYBSC-GQCTYLIASA-N
XLogP3.56
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoroazetidine-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-fluoroazetidine-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-fluoroazetidine-1-carboxylate (CID 70794785) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-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-fluoroazetidine-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-fluoroazetidine-1-carboxylate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CC(F)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]methyl 3-fluoroazetidine-1-carboxylate?
The InChIKey is WOFRLPOOKGYBSC-GQCTYLIASA-N. The full InChI is InChI=1S/C22H21FN4O3S/c23-16-11-27(12-16)22(29)30-13-15-3-5-17-18(9-24)21(31-19(17)8-15)26-20(28)6-4-14-2-1-7-25-10-14/h1-2,4,6-7,10,15-16H,3,5,8,11-13H2,(H,26,28)/b6-4+.
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]methyl 3-fluoroazetidine-1-carboxylate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.56, 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 3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 70794785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).