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

C20H21FN4O3S — CID 71125738

IUPAC[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate
SMILESNc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CC(F)C1)C2
InChIInChI=1S/C20H21FN4O3S/c21-13-10-25(11-13)20(27)28-14-4-5-15-16(8-14)29-19(18(15)22)24-17(26)6-3-12-2-1-7-23-9-12/h1-3,6-7,9,13-14H,4-5,8,10-11,22H2,(H,24,26)/b6-3+
InChIKeyGHJPLNNEBCCQEJ-ZZXKWVIFSA-N
MW416.48 g/mol
LogP3.02
Rot. Bonds4

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

[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate (PubChem CID 71125738) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 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] 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] 3-fluoroazetidine-1-carboxylate
PubChem CID71125738
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate
SMILESNc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)N1CC(F)C1)C2
InChIInChI=1S/C20H21FN4O3S/c21-13-10-25(11-13)20(27)28-14-4-5-15-16(8-14)29-19(18(15)22)24-17(26)6-3-12-2-1-7-23-9-12/h1-3,6-7,9,13-14H,4-5,8,10-11,22H2,(H,24,26)/b6-3+
InChIKeyGHJPLNNEBCCQEJ-ZZXKWVIFSA-N
XLogP3.02
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
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-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 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] 3-fluoroazetidine-1-carboxylate (CID 71125738) is [3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 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] 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] 3-fluoroazetidine-1-carboxylate is Nc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=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] 3-fluoroazetidine-1-carboxylate?
The InChIKey is GHJPLNNEBCCQEJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c21-13-10-25(11-13)20(27)28-14-4-5-15-16(8-14)29-19(18(15)22)24-17(26)6-3-12-2-1-7-23-9-12/h1-3,6-7,9,13-14H,4-5,8,10-11,22H2,(H,24,26)/b6-3+.
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] 3-fluoroazetidine-1-carboxylate?
[3-amino-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 3.02, 4 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] 3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 71125738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).