[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C22H23FN2O5S — CID 42915280

IUPAC[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OC1CCCCN(C(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H23FN2O5S/c1-12-13(2)31-19(24-14(3)26)18(12)22(29)30-17-6-4-5-11-25(21(17)28)20(27)15-7-9-16(23)10-8-15/h7-10,17H,4-6,11H2,1-3H3,(H,24,26)
InChIKeyKSMZFNDADBYBBG-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.84
Rot. Bonds4

About [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 42915280) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID42915280
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OC1CCCCN(C(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C22H23FN2O5S/c1-12-13(2)31-19(24-14(3)26)18(12)22(29)30-17-6-4-5-11-25(21(17)28)20(27)15-7-9-16(23)10-8-15/h7-10,17H,4-6,11H2,1-3H3,(H,24,26)
InChIKeyKSMZFNDADBYBBG-UHFFFAOYSA-N
XLogP3.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 42915280) is [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OC1CCCCN(C(=O)c2ccc(F)cc2)C1=O.
What is the InChIKey of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KSMZFNDADBYBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-12-13(2)31-19(24-14(3)26)18(12)22(29)30-17-6-4-5-11-25(21(17)28)20(27)15-7-9-16(23)10-8-15/h7-10,17H,4-6,11H2,1-3H3,(H,24,26).
What are the key properties of [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorobenzoyl)-2-oxoazepan-3-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 42915280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).