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

C21H23FN4O3S — CID 71125736

IUPAC[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate
SMILESNc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CC(F)C1)C2
InChIInChI=1S/C21H23FN4O3S/c22-15-10-26(11-15)21(28)29-12-14-3-5-16-17(8-14)30-20(19(16)23)25-18(27)6-4-13-2-1-7-24-9-13/h1-2,4,6-7,9,14-15H,3,5,8,10-12,23H2,(H,25,27)/b6-4+
InChIKeyQOBYDVZMOSTMQZ-GQCTYLIASA-N
MW430.51 g/mol
LogP3.27
Rot. Bonds5

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

[3-amino-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 71125736) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is [3-amino-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-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate
PubChem CID71125736
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate
SMILESNc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CC(F)C1)C2
InChIInChI=1S/C21H23FN4O3S/c22-15-10-26(11-15)21(28)29-12-14-3-5-16-17(8-14)30-20(19(16)23)25-18(27)6-4-13-2-1-7-24-9-13/h1-2,4,6-7,9,14-15H,3,5,8,10-12,23H2,(H,25,27)/b6-4+
InChIKeyQOBYDVZMOSTMQZ-GQCTYLIASA-N
XLogP3.27
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-amino-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-amino-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-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate (CID 71125736) is [3-amino-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-amino-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-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate is Nc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)N1CC(F)C1)C2.
What is the InChIKey of [3-amino-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 QOBYDVZMOSTMQZ-GQCTYLIASA-N. The full InChI is InChI=1S/C21H23FN4O3S/c22-15-10-26(11-15)21(28)29-12-14-3-5-16-17(8-14)30-20(19(16)23)25-18(27)6-4-13-2-1-7-24-9-13/h1-2,4,6-7,9,14-15H,3,5,8,10-12,23H2,(H,25,27)/b6-4+.
What are the key properties of [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate?
[3-amino-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 430.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-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 71125736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).