[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate

C22H23FN2O3S — CID 40578441

About [2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate

[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate (PubChem CID 40578441) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

• Compound Name: [2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
• PubChem CID: 40578441
• Molecular Formula: C22H23FN2O3S
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.14
• IUPAC Name: [2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
• SMILES: CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3F)c2C#N)C1
• InChI: InChI=1S/C22H23FN2O3S/c1-22(2,3)13-8-9-14-16(11-24)20(29-18(14)10-13)25-19(26)12-28-21(27)15-6-4-5-7-17(15)23/h4-7,13H,8-10,12H2,1-3H3,(H,25,26)/t13-/m1/s1
• InChIKey: QXPOQAGFSZZRGE-CYBMUJFWSA-N
• XLogP: 4.71
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate?

The IUPAC name of [2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate (CID 40578441) is [2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate.

What is the SMILES notation for [2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate?

The canonical SMILES for [2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate is CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3F)c2C#N)C1.

What is the InChIKey of [2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate?

The InChIKey is QXPOQAGFSZZRGE-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-22(2,3)13-8-9-14-16(11-24)20(29-18(14)10-13)25-19(26)12-28-21(27)15-6-4-5-7-17(15)23/h4-7,13H,8-10,12H2,1-3H3,(H,25,26)/t13-/m1/s1.

What are the key properties of [2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate?

[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 414.50 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 40578441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).