ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate

C22H21FN2O4S — CID 55740514

IUPACethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCOC(c4ccc(F)cc4)C3)ccc2s1
InChIInChI=1S/C22H21FN2O4S/c1-2-28-21(26)20-12-15-11-17(7-8-19(15)30-20)24-22(27)25-9-10-29-18(13-25)14-3-5-16(23)6-4-14/h3-8,11-12,18H,2,9-10,13H2,1H3,(H,24,27)
InChIKeyBIYCVFPCTGJDJU-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.82
Rot. Bonds4

About ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate

ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 55740514) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID55740514
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Nameethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)N3CCOC(c4ccc(F)cc4)C3)ccc2s1
InChIInChI=1S/C22H21FN2O4S/c1-2-28-21(26)20-12-15-11-17(7-8-19(15)30-20)24-22(27)25-9-10-29-18(13-25)14-3-5-16(23)6-4-14/h3-8,11-12,18H,2,9-10,13H2,1H3,(H,24,27)
InChIKeyBIYCVFPCTGJDJU-UHFFFAOYSA-N
XLogP4.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 55740514) is ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)N3CCOC(c4ccc(F)cc4)C3)ccc2s1.
What is the InChIKey of ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is BIYCVFPCTGJDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-2-28-21(26)20-12-15-11-17(7-8-19(15)30-20)24-22(27)25-9-10-29-18(13-25)14-3-5-16(23)6-4-14/h3-8,11-12,18H,2,9-10,13H2,1H3,(H,24,27).
What are the key properties of ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(4-fluorophenyl)morpholine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55740514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).